96145-98-1|2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol| Ambeed

Structure of 96145-98-1

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Quality Control of [ 96145-98-1 ] Purity: 95% SDS Specification

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Product Details of [ 96145-98-1 ]

CAS No. :	96145-98-1
Formula :	C₁₀H₇F₃N₂O
M.W :	228.17
SMILES Code :	C1(=CC=CC=C1)[N]2C(=CC(=N2)C(F)(F)F)O
MDL No. :	MFCD03714773
InChI Key :	PSQCMVQGPMFFCX-UHFFFAOYSA-N
Pubchem ID :	892717

Safety of [ 96145-98-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 96145-98-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	11
Fraction Csp3	0.1
Num. rotatable bonds	2
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	50.59
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	38.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.74
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.79
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.75
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.53
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.98
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.56

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.39
Solubility	0.0931 mg/ml ; 0.000408 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.25
Solubility	0.13 mg/ml ; 0.000568 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.25
Solubility	0.129 mg/ml ; 0.000568 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.71 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	1.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.93

Application In Synthesis of [ 96145-98-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 96145-98-1 ]

[ 96145-98-1 ] Synthesis Path-Downstream 1~55

1
[ 96145-98-1 ]
[ 4392-24-9 ]
1-Phenyl-5-((E)-3-phenyl-allyloxy)-3-trifluoromethyl-1H-pyrazole [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1375 - 1380.

2
[ 4894-61-5 ]
[ 96145-98-1 ]
5-[((E)-But-2-enyl)oxy]-1-phenyl-3-trifluoromethyl-1H-pyrazole [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1375 - 1380.

3
[ 59-88-1 ]
copper bis(ethyl-3-hydroxy-4,4,4-trifluoro-2-butenoate) [ No CAS ]
[ 96145-98-1 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1990,vol. 39,p. 561 - 565.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1990,p. 640 - 645.

4
[ 83643-84-9 ]
[ 100-63-0 ]
[ 96145-98-1 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,vol. 34,p. 135 - 141.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1985,p. 144 - 151.

5
[ 96145-98-1 ]
[ 153088-76-7 ]
[ 159391-22-7 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

6
[ 96145-98-1 ]
[ 168319-04-8 ]
(S)-3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

7
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

8
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionyl]-methyl-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionyl]-methyl-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

9
[ 96145-98-1 ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

10
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-azetidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-azetidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

11
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

12
[ 96145-98-1 ]
(S)-2-[(S)-1-((S)-3-Bromo-1-tert-butoxycarbonylmethyl-2-oxo-propylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
(S)-2-{(S)-1-[(S)-1-tert-Butoxycarbonylmethyl-2-oxo-3-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-propylcarbamoyl]-2-methyl-propylcarbamoyl}-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

13
[ 96145-98-1 ]
(S)-3-[1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-piperidine-2-carbonyl]-amino}-5-bromo-4-oxo-pentanoic acid tert-butyl ester [ No CAS ]
(S)-3-[1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-piperidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

14
[ 96145-98-1 ]
[ 115186-22-6 ]
Z-Phe-Ala-CH₂PTP [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 220 - 222.

15
[ 96145-98-1 ]
[ 118252-76-9 ]
Z-Leu-Phe-CH₂PTP [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 220 - 222.

16
[ 96145-98-1 ]
[ 814-49-3 ]
O,O-Diethyl O-(1-phenyl-3-trifluoromethyl-5-pyrazoyl) phosphoric acid ester [ No CAS ]

References: [1]Pesticide Science,1998,vol. 54,p. 237 - 243.

17
(N-((2-chloro-3,5-di(trifluoromethyl)phenyl)amino)carbonyl)(2,6-difluorophenyl)formamide [ No CAS ]
[ 96145-98-1 ]

References: [1]Pesticide Science,1998,vol. 54,p. 237 - 243.

18
(N-((2-chloro-3,5-di(trifluoromethyl)phenyl)amino)carbonyl)(2,6-difluorophenyl)formamide [ No CAS ]
[ 96145-98-1 ]
O,O-Diethyl O-(1-phenyl-3-trifluoromethyl-5-pyrazoyl) phosphoric acid ester [ No CAS ]

References: [1]Xenobiotica,1997,vol. 27,p. 423 - 429.

19
[ 96145-98-1 ]
[ 265119-58-2 ]
[ 877129-27-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3632 - 3636.

20
[ 1445-45-0 ]
[ 96145-98-1 ]
(4E)-4-(1-methoxyethylidene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

21
[ 64-17-5 ]
[ 96145-98-1 ]
[ 914399-29-4 ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

22
[ 96145-98-1 ]
[ 68-12-2 ]
[ 318288-78-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With trichlorophosphate; at 0℃;Heating;	1-Phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol (3) (1 mmol,0.23 g), N, N-dimethylformamide (DMF, 4 mmol, 0.3 g) were added into phosphoryl trichloride (2 mL) at 0 C. After the mixture were refluxed for 5 h, excess phosphoryl trichloride was distilled off. The residue was extracted by ethyl acetate and purified through column chromatography. Compound 4 was obtained as white solid in 95% yield. 1H NMR (500 MHz, CDCl3) delta: 10.02 (s, 1H), 7.54 (m, 5H) ppm.13C NMR (125 MHz, CDCl3) delta: 181.2, 142.7 (q, 2JC-F=40 Hz, C=N),136.1, 134.0, 130.3, 129.7, 129.6, 125.5, 120.1 (q, 1JC-F =267.5 Hz, CF3),116.6 ppm. 19F NMR (470 MHz, CDCl3) delta: 62.00 (s, CF3) ppm.
90%	With trichlorophosphate; at 95℃; for 4.5h;	Phosphorus oxychloride (21.47 g, 140.0 mmol) was slowly added to dimethylformamide (2.56 g, 35.0 mmol) at 0 C while stirring, then <strong>[96145-98-1]1-<strong>[96145-98-1]phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol</strong></strong> (1) (8.00 g, 35.0 mmol) was added and the mixture was heated at 95 C for 4.5 h. After cooling to rt, it was slowly poured into ice-water (200 mL) under vigorous stirring, in the process an orange oil was formed. The mixture was extracted with EtOAc (3×50 mL), the combined organic phases were washed with brine, 5% aq NaHCO3 solution and brine (each 30 mL), dried over anhydrous Na2SO4 and evaporated under reduced pressure. The residue was subjected to column chromatography (SiO2, EtOAc/light petroleum 1:1) to afford 8.65 g (90 %) of a colorless oil which slowly solidified while standing: mp 34-36 C. 1H NMR (500 MHz, CDCl3): delta 7.56 (m, 5H, Ph H), 10.06 (s, 1H, CHO) ppm. 13C NMR (125 MHz, CDCl3): delta 116.6 (2JC4,CHO = 28.9 Hz, C-4), 120.1 (q, 1JCF3 = 270.7 Hz, CF3), 125.5 (Ph C-2,6), 129.5 (Ph C-3,5), 130.3 (Ph C-4), 133.7 (3JC5,CHO = 3.3 Hz, C-5), 136.1 (Ph C-1), 142.9 (2JC3,CF3 = 40.0 Hz, 3JC3,CHO = 2.0 Hz, C-3), 181.1 (1J = 183.9 Hz, CHO) ppm. 19F NMR (470 MHz, CDCl3): delta -61.9 (CF3) ppm. IR (KBr): = 1700 (C=O) cm-1. EIMS, m/z (rel. int.): 276 (28), 275 (44), 274 (80) [M]+, 273 (100), 255 (4), 245 (6), 209 (5), 136 (6), 77 (51), 51 (22).

References: [1]Dyes and Pigments,2015,vol. 121,p. 138 - 146.
[2]Beilstein Journal of Organic Chemistry,2014,vol. 10,p. 1759 - 1764.
[3]Journal of Heterocyclic Chemistry,2020,vol. 57,p. 751 - 760.
[4]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1189 - 1192.
[5]Journal of Heterocyclic Chemistry,2016,vol. 53,p. 754 - 761.

23
[ 96145-98-1 ]
[ 122-51-0 ]
(4Z)-4-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]methylene}-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

24
[ 100-63-0 ]
[ 372-31-6 ]
[ 96145-98-1 ]

Yield	Reaction Conditions	Operation in experiment
98.0%	With acetic acid; at 10 - 80℃; for 6.5h;	(Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole: Ethyl 4,4,4-trifluoroacetoacetate (18.4 g (0.1 mol)) was dissolved in 12.0 g (0.2 mol) of acetic acid. The resulting solution was cooled to 10C or less with stirring, and 11.8 g (0.11 mol) of phenylhydrazine was added dropwise thereto over 0.5 hours. After the dropwise addition, the solution was stirred at room temperature for 1 hour and subsequently at 80C for 5 hours. When the reaction was completed, the reaction solution was cooled to room temperature, and 100 mL of water was added thereto. The produced crystal was collected by filtration, washed twice with 50 mL of water and dried by a hot air drier to obtain 22.3 g (yield: 98.0%) of the title compound as a pale yellow crystal. LC-MS(EI): m/z=228 (M+), melting point: 190-192C.
92%	In ethanol; for 12h;Reflux;	Ethyl 4, 4, 4-1rifluoro3-oxobutanoate (S3, 200 p1., 1.37 mmoi, I equiv) and phenyihydrazine (148 IrL. 1.37 inmol, 1.00 equiv) were dissolved in ethanol (1.4 mL) and the resulting mixture was stirred for 12 hours at reflux. The reaction mixture was cooled to 24 c and the solvent was evaporated in vacuo. The residue was dissolved into ethyl acetate (3 mL) and washed with IN HCI (3 x 3 mL). The organic layer was dried over sodium sulfate, filtrated and concentrated in vacuo. The resulting material was washed with dichloromn ethane (5 mL) to afford the compound as orange solid (289 mg, 92%).Rf 0.25 (30% ethyl acetate-hexanes; UV). ?HNMR (500 MHz, DMSOd6): d 7.71 (d, 2H, H2, J = 8.0 Hz), 7.51 (dd, 2H, J = 8.0 Hz, H3), 7.38 (t, IH, J = 8.0 Hz, H4), 5.94 (s, 1Ff, H,). ?3C NMR (125 MHz, DMSOd6): oe 153.7 (C), 140.4 (q, 2JCF 37.4 Hz, C), 137.7 (C), 129.1 (CH), 127.2 (CH), 122.3 (CH), 121.3 (q, IJCF 266.9Hz, CF3), 85.6 (q, 3JCF =1.6 Hz, CH). ?9F NMR (375 MHz, DMS&-do): 61.8. IR (ATR.FTIR), cm?1: 3373 (br),1599 (in), 1505 (in), 1491 (m), 1456 (m), 1407(m), 1151 (s), 1119 (s), 984 (s), 758 (s), 691(s). HRMSESI (m/z): [M+H1 calculated for C10H8F3N50, 229.0583; found, 229.0598.
87.9%	With hydrogenchloride; In ethanol; water; for 1h;Heating / reflux;	20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm) ]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)

87.9%	With hydrogenchloride; In ethanol; for 1h;Heating / reflux;	REFERENCE EXAMPLE 9 Production of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol; 20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm)]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)
72%	With acetic acid; at 110℃;	Phenylhydrazine (433 mg, 4 mmol) and ethyl 4,4,4-trifluoroacetoacetate(736 mg, 4 mmol) were dissolved in glacial aceticacid. The reaction mixture was stirred at 110 C until TLC (hexane/EtOAc 1:1) showed complete consumption of the startingmaterial. Upon cooling a white solid precipitated from the solutionand was filtered and washed with ice-cold ethanol. Purification byflash column chromatography afforded the title compound as awhite solid (652 mg, 2.86 mmol, 72%). 1H NMR (400 MHz, DMSOd6,ppm) d: 5.94 (s, 1H), 7.39 (t, J = 8.0 Hz, 1H), 7.52 (t, J = 8.0 Hz,2H), 7.71 (d, J = 8.0 Hz, 2H), 12.49 (s, 1H) ppm; 13C NMR (100MHz, DMSO-d6, ppm) d: 85.6, 121.3 (q, 1JCF = 267 Hz), 122.3,127.2, 129.1, 137.7, 140.4 (d, 2JCF = 37 Hz), 153.7 ppm.
71.8%	With acetic acid; at 10 - 80℃; for 6.5h;	(Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole 18.4 g (0.1 mole) of ethyl 4,4,4-trifluoroacetoacetate was dissolved in 12.0 g (0.2 mole) of acetic acid. The solution was cooled to 10C or lower with stirring. Thereto was dropwise added, in 0.5 hour, 11.8 g (0.11 mole) of phenylhydrazine. After the dropwise addition, the mixture was stirred at room temperature for 1 hour and successively at 80C for 5 hours to give rise to a reaction. After the reaction, the mixture was cooled to room temperature. Thereto were added 100 ml of water. The resulting crystals were collected by filtration, washed with 50 ml of water twice, and dried in a hot-air drier, to obtain 22.3 g (yield: 98.0%) of a title compound as light yellow crystals.
67%	With toluene-4-sulfonic acid; In ethanol; for 24h;Reflux;	Ethyl 4,4,4-trifluoro-3-oxobutanoate (5 mmol0.92 g), phenylhydrazine (5 mmol, 0.55 g) and 4-toluene sulfonic acid (TsOH,1 mmol, 0.17 g) were refluxed in 25 mL ethanol for 24 h. After cooling the reaction mixture, ethanol was evaporated and the residue was extracted with ethyl acetate (20 mL 3). The combined organic layer was then washed with sodium bicarbonate solution and dried with MgSO4. The crude product was purified through column chromatography. Compound 3 was obtained in 67% yield. Ketoenol tautomerism of compound 3 was existed as data showed from 1H, 13C NMR spectra. 1H NMR (500 MHz, acetone-d6) delta: 11.04(s, 1H, OH), 7.82 (d, J 8.0 Hz, 2H), 7.51 (t, J 7.5 Hz, 2H), 7.37 (t,J 7.5 Hz, 1H) ppm. 13C NMR (125 MHz, acetone-d6) delta: 206.6, 153.9,142.5 (q, 2JC-F 37.5 Hz) 139.1, 129.8, 128.0, 123.2122.3 (q,1JC-F 266.5 Hz, CF3), 86.7 ppm. 19F NMR (470 MHz, acetone-d6) delta: 63.66 (s, CF3) ppm.

References: [1]Patent: EP1767528,2007,A1 .Location in patent: Page/Page column 11-12.
[2]Journal of the American Chemical Society,2018,vol. 140,p. 4259 - 4268.
[3]Patent: WO2018/226828,2018,A2 .Location in patent: Paragraph 0220; 0221; 0222.
[4]Patent: EP1364946,2003,A1 .Location in patent: Page/Page column 192.
[5]Patent: US2005/256004,2005,A1 .Location in patent: Page/Page column 28.
[6]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2973 - 2983.
[7]Patent: EP1990336,2008,A1 .Location in patent: Page/Page column 12.
[8]Dyes and Pigments,2015,vol. 121,p. 138 - 146.
[9]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1189 - 1192.
[10]Medicinal Chemistry Research,2014,vol. 23,p. 158 - 167.

25
[ 96145-98-1 ]
[ 1663-61-2 ]
(4E)-4-(ethoxy(phenyl)methylene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

26
[ 96145-98-1 ]
[ 115-80-0 ]
(4E)-4-(1-ethoxypropylidene)-2-phenyl-5-trifluoromethyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

27
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]ethanone [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

28
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl]propan-1-one [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

29
[ 96145-98-1 ]
1-[5-hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl](phenyl)methanone [ No CAS ]

References: [1]Heterocycles,2006,vol. 68,p. 1825 - 1836.

30
[ 96145-98-1 ]
(S)-3-Benzyloxycarbonylamino-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

31
[ 96145-98-1 ]
(S)-3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

32
[ 96145-98-1 ]
(S)-3-Amino-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid tert-butyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

33
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

34
[ 96145-98-1 ]
(S)-3-{(S)-2-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-methyl-amino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

35
[ 96145-98-1 ]
(S)-3-{(S)-2-[(S)-2-(Benzyloxycarbonyl-methyl-amino)-3-methyl-butyrylamino]-propionylamino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

36
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-azetidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

37
[ 96145-98-1 ]
(S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionyl]-methyl-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

38
[ 96145-98-1 ]
(S)-3-[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

39
[ 96145-98-1 ]
(S)-2-{(S)-1-[(S)-1-Carboxymethyl-2-oxo-3-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-propylcarbamoyl]-2-methyl-propylcarbamoyl}-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

40
[ 96145-98-1 ]
(S)-3-[1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-piperidine-2-carbonyl]-amino}-4-oxo-5-(2-phenyl-5-trifluoromethyl-2H-pyrazol-3-yloxy)-pentanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

41
[ 96145-98-1 ]
[ 159391-24-9 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3863 - 3866.

42
[ 96145-98-1 ]
5-hydroxy-1-phenyl-4-(1-phenyl-2-propenyl)-3-trifluoromethylpyrazole [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1375 - 1380.

43
[ 96145-98-1 ]
[ 318288-78-7 ]

Yield	Reaction Conditions	Operation in experiment
79.1%	With trichlorophosphate; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; for 1h;Heating / reflux;	33.6 g (219.1 mmoles) of phosphorus oxychloride was added to 7.7 g (105.2 mmoles) of N,N-dimethylformamide with ice-cooling. Thereto was added, at room temperature, 20 g (87.7 mmoles) of <strong>[96145-98-1]1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol</strong>. The resulting mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was poured into water with ice-cooling, followed by extraction with chloroform. The resulting organic layer was washed with an aqueous sodium hydrogencarbonate solution and an aqueous sodium chloride solution in this order and then dried over anhydrous magnesium sulfate. The resulting solution was subjected to vacuum distillation to remove the solvent contained therein. The residue was purified by silica gel column chromatography (developing solvent: hexane-ethyl acetate mixed solvent) to obtain 19.1 g (yield: 79.1%) of 5-chloro-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde as white crystals. 1H-NMR [CDCl3/TMS, delta (ppm)]: 10.06 (1H,s), 7.57 (5H,s)
79.1%	With trichlorophosphate; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; for 1h;Heating / reflux;	REFERENCE EXAMPLE 10 Production of 5-chloro-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde; 33.6 g (219.1 mmoles) of phosphorus oxychloride was added to 7.7 g (105.2 mmoles) of N,N-dimethylformamide with ice-cooling. Thereto was added, at room temperature, 20 g (87.7 mmoles) of <strong>[96145-98-1]1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol</strong>. The resulting mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was poured into water with ice-cooling, followed by extraction with chloroform. The resulting organic layer was washed with an aqueous sodium hydrogencarbonate solution and an aqueous sodium chloride solution in this order and then dried over anhydrous magnesium sulfate. The resulting solution was subjected to vacuum distillation to remove the solvent contained therein. The residue was purified by silica gel column chromatography (developing solvent: hexane-ethyl acetate mixed solvent) to obtain 19.1 g (yield: 79.1%) of 5-chloro-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde as white crystals. 1H-NMR [CDCl3/TMS, delta (ppm)]: 10.06 (1H,s), 7.57 (5H,s)

References: [1]Patent: EP1364946,2003,A1 .Location in patent: Page/Page column 192.
[2]Patent: US2005/256004,2005,A1 .Location in patent: Page/Page column 28-29.

44
[ 96145-98-1 ]
1-phenyl-3-trifluoromethyl-4-chloropyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
550 mg (21%)	With N-chloro-succinimide; In acetic acid; trifluoroacetic acid;	(a) A mixture of 2.28 g (10 mmol) of <strong>[96145-98-1]1-phenyl-3-trifluoromethyl-5-hydroxypyrazole</strong> and 1.6 g (12 mmol) of N-chlorosuccinimide in 8 ml of 20% TFA/acetic acid and 32 mL of acetic acid was stirred at room temperature for 16 hours and diluted with ice/water with cooling. The white precipitate was filtered and purified by column chromatography (silica gel; 20-33% ethyl acetate/hexane) to afford 550 mg (21%) of 1-phenyl-3-trifluoromethyl-4-chloropyrazole as a solid.

References: [1]Patent: US5750550,1998,A .

45
2-bromomethyl-4-isopropyl-6-hydroxy-1,2-benzisothiazol-3(2H)-one 1,1-dioxide [ No CAS ]
Cs₂ CO₃ [ No CAS ]
[ 96145-98-1 ]
[ 189004-45-3 ]

Yield	Reaction Conditions	Operation in experiment
25.7 g (71%)	In methanol; chloroform; ethyl acetate; N,N-dimethyl-formamide;	(c) A mixture <strong>[96145-98-1]1-phenyl-3-trifluoromethyl-5-hydroxypyrazole</strong> (20.5 g; 89.92 mmol) and Cs2 CO3 (17.6 g; 53.8 mmol) in methanol (50 ml) was stirred at 20 C. for 5 hours. The solvent was concentrated in vacuo, and the residue was dried in vacuo at 50 C. for 4 hours. To a solution of the above residue in 50 ml of DMF was added 2-bromomethyl-4-isopropyl-6-hydroxy-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (25 g, 74.9 mmol) and the resulting mixture was stirred at room temperature (20 C.) overnight and poured into ether/brine. The above mixture was extracted with ether and the combined organic layer was dried over sodium sulfate, and concentrated in vacuo. The residue (46 g) was purified by column chromatography (silica gel; chloroform, 2% ethyl acetate in chloroform) and recrystallized from hexane to afford 25.7 g (71%) of 4-isopropyl-6-hydroxy-2-(1-phenyl-3-trifluoromethylpyrazol-5-yl-oxymethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (Formula I: R1 =Ph; R2 =CF3; R3 =H; R4 =CH(CH3)2; R5 =6-OH) as a white solid.

References: [1]Patent: US5750550,1998,A .

46
[ 372-31-6 ]
[ 96145-98-1 ]

Yield	Reaction Conditions	Operation in experiment
54.3 g (79%)	With hydrogenchloride; phenylhydrazine; In methanol;	(b) A mixture of 44 ml (0.3 mol) of ethyl trifluoroacetoacetate and 33 mL (335.4 mmol) of phenylhydrazine in 60 ml of methanol containing 6 ml of conc. HCl solution was refluxed with stirring for 1.5 hours. After adding activated charcoal with stirring, the hot mixture was filtered. The residue was washed with methanol (2*70 ml), diluted with water, and the resulting white solid was filtered. The solid was washed with hexane and dried to afford 54.3 g (79%) of 1-phenyl-3-trifluoromethyl-5-hydroxypyrazole as a pale solid.

References: [1]Patent: US5750550,1998,A .

47
[ 96145-98-1 ]
4-chloro-1-phenyl-3-trifluoromethyl-5-hydroxypyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 20 Preparation of 4-chloro-5-hydroxy-1-phenyl-3-trifluoromethylpyrazole) (Compound No. 59) STR40 As a result of following the same method as in Example 18 except that 500 g (2.2 mmol) of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole instead of 5-hydroxy-1-methyl-3-trifluoromethylpyrazole was used, 398 mg (69% of theoretical) of the pure above-indicated product was obtained. Mass: m/e=262

References: [1]Patent: US4822779,1989,A .

48
[ 50-00-0 ]
[ 75-45-6 ]
[ 96145-98-1 ]
[ 946409-60-5 ]

Yield	Reaction Conditions	Operation in experiment
84.9%		Example 10 Synthesis of 5-difluoromethoxy-4-hydroxymethyl-1-phenyl-3-trifluoromethylpyrazole 22.8 g (0.10 mole) of the 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole synthesised in Reference Example 2 was dissolved in 35.0 g (0.15 mole) of a 24% aqueous potassium hydroxide solution. To the solution being stirred at room temperature was dropwise added 9.7 g (0.12 mole) of a 37% formalin solution, followed by stirring at the same temperature for 1 hour. Then, there were added 70.0 g (0.3 mole) of a 24% aqueous potassium hydroxide solution and 100 ml of acetonitrile. Therein was blown 17.3 g (0.20 mole) of chlorodifluoromethane at room temperature in 2 hours, followed by stirring at room temperature for 2 hours to give rise to a reaction. After the reaction, the organic layer which appeared by phase separation, was concentrated under reduced pressure to obtain 28.0 g (purity: 93.6%, yield: 84.9%) of a crude solution of title compound. The crude solution was purified by silica gel column chromatography (n-hexane:ethyl acetate = 5:1) to obtain a title compound as white crystals. 1H-NMR (300 MHz, CDCl3): delta 7.6-7.4 (m, 5H), 6.67 (t, J=72 Hz, 1H), 4.68 (d, J=5.7 Hz, 2H), 1.91 (t, J=5.7 Hz, 1H) ppm GC-MS (EI) m/z = 308 (M+), 77 (base) Melting point: 57-59C

References: [1]Patent: EP1990336,2008,A1 .Location in patent: Page/Page column 16.

49
[ 555-16-8 ]
[ 96145-98-1 ]
[ 109-77-3 ]
[ 1402820-78-3 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 2446 - 2454.

50
[ 96145-98-1 ]
[ 591-31-1 ]
[ 109-77-3 ]
[ 443886-29-1 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 2446 - 2454.

51
[ 98-01-1 ]
[ 96145-98-1 ]
[ 109-77-3 ]
[ 443886-44-0 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 2446 - 2454.

52
[ 98-03-3 ]
[ 96145-98-1 ]
[ 109-77-3 ]
[ 327169-68-6 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 2446 - 2454.

53
[ 459-57-4 ]
[ 96145-98-1 ]
[ 109-77-3 ]
[ 443886-43-9 ]

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 2446 - 2454.

54
[ 555-16-8 ]
[ 96145-98-1 ]
3-(trifluoromethyl)-4-((3-(trifluoromethyl)-5-hydroxy-1-phenyl-1H-pyrazol-4-yl)(4-nitrophenyl)methyl)-1-phenyl-1H-pyrazol-5-ol [ No CAS ]

References: [1]Medicinal Chemistry Research,2014,vol. 23,p. 158 - 167.

55
[ 96145-98-1 ]
[ 123-11-5 ]
[ 1439908-47-0 ]

References: [1]Medicinal Chemistry Research,2014,vol. 23,p. 158 - 167.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation

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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 96145-98-1

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CAS No.: 96145-98-1

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[ 96145-98-1 ] Synthesis Path-Downstream 1~55

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[ 96145-98-1 ]

Fluorinated Building Blocks

Aryls

Alcohols

Trifluoromethyls

Related Parent Nucleus of
[ 96145-98-1 ]

Pyrazoles

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{[proInfo.proName]}

CAS No.: 96145-98-1

{[proInfo.proName]}

CAS No.: 96145-98-1

Alternative Products

Product Details of [ 96145-98-1 ]

Safety of [ 96145-98-1 ]

Computational Chemistry of [ 96145-98-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 96145-98-1 ]

[ 96145-98-1 ] Synthesis Path-Downstream 1~55

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 96145-98-1 ]

Fluorinated Building Blocks

Aryls

Alcohols

Trifluoromethyls

Related Parent Nucleus of [ 96145-98-1 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 96145-98-1 ]

Related Parent Nucleus of
[ 96145-98-1 ]