[ CAS No. 118276-06-5 ] {[proInfo.proName]}

Name: 118276-06-5|3,5-Difluoro-4-hydroxybenzaldehyde|97%
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Quality Control of [ 118276-06-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 118276-06-5 ]

Product Details of [ 118276-06-5 ]

CAS No. :	118276-06-5	MDL No. :	MFCD06797917
Formula :	C₇H₄F₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKOYTQILPMNZQO-UHFFFAOYSA-N
M.W :	158.10	Pubchem ID :	10192584
Synonyms :

Calculated chemistry of [ 118276-06-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.77
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.85 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.87 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.764 mg/ml ; 0.00483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Safety of [ 118276-06-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 118276-06-5 ]

* 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.

Upstream synthesis route of [ 118276-06-5 ]
Downstream synthetic route of [ 118276-06-5 ]

[ 118276-06-5 ] Synthesis Path-Upstream 1~5

1
[ 100-97-0 ]
[ 28177-48-2 ]
[ 118276-06-5 ]

Yield	Reaction Conditions	Operation in experiment
58%	Stage #1: for 15 h; Inert atmosphere; Reflux Stage #2: for 0.5 h; Cooling	This compoundwas preparedbased on the methodology described by Lawrence et al. [29] withsome modifications: 2,6-difluorophenol (0.300 g, 2.3 mmol) and hexamethylenetetramine(0.323 g, 2.3 mmol) were refluxed intrifluoroacetic acid (3.5 mL, 45.7 mmol) for 15 h under argon atmosphere.The product was concentrated, combined with 15 mL of icewater and stirred for 30 min. The resultant mixture was basified withNa2CO3 and extracted with dichloromethane. The aqueous phase wasacidified with HCl (1 mol L−1) and then extracted four times with dichloromethane.The organic fractions were collected, dried withMgSO4 and rotary-evaporated. The product is a cream solid (0.212 g,58percent yield) with a melting point of 116–118 °C.

Reference： [1] Journal of Fluorine Chemistry, 2003, vol. 123, # 1, p. 101 - 108
[2] Journal of Molecular Liquids, 2018, vol. 264, p. 327 - 336
[3] South African Journal of Chemistry, 1997, vol. 50, # 1, p. 40 - 47
[4] Chemical Communications, 2011, vol. 47, # 22, p. 6449 - 6451
[5] Journal of Medicinal Chemistry, 1989, vol. 32, # 2, p. 450 - 455
[6] Patent: WO2011/159297, 2011, A1, . Location in patent: Page/Page column 82-83
[7] Patent: US2011/313003, 2011, A1, . Location in patent: Page/Page column 24-25
[8] Patent: WO2014/69963, 2014, A1, . Location in patent: Paragraph 331-332
[9] Patent: WO2010/80537, 2010, A1, . Location in patent: Page/Page column 58

2
[ 28177-48-2 ]
[ 76-05-1 ]
[ 118276-06-5 ]

Yield	Reaction Conditions	Operation in experiment
60%	Reflux	General procedure: A solution of the selected phenol (10 mmol) and hexamethylenetetramine (11 mmol, 1.550 g) in trifluoroacetic acid (10 mL) was stirred and heated at reflux overnight. After cooling to room temperature, the crude product mixture was evaporated under reduced pressure and the yellow residue obtained was poured into distilled water and crushed ice. The cream-colored solid that precipitated was filtered under reduced pressure, washed with distilled water and dried at room temperature under vacuum, yielding the desired compound as a white solid. See, e.g., (Scheme 1, Figure 2). Yield: 60percent, 940 mg; mp (°C): 117-119 (Lit. 116-118, see reference [41j);[N. I. Lawrence, L. A. Hepworth, D. Rennison, A. T. McGown, I. A. Hadfield, Synthesis and anticancer activity of fluorinated analogues of combretastatin A-4, I. Fluor. Chem. 123 (2003) 101-108.j ‘H NMR (400 MHz, CDC13):, ppm = 9.81 (1H, s, CH), 7.49 (2H, d, I = 7.2, ArH), 6.45 (1H, bs, OH); ‘3C NMR (100 MHz, CDC13): , ppm = 189.1, 151.8 (dd, J = 245.3 and 5.2 Hz), 139 (t, J = 16.0 Hz), 128.1 (t, J= 5.9 Hz), 113.2 (dd, J= 14.7 and 6.8 Hz); GC-MS (El): mlz (tR, mm) = 158 (7.69) Mt

Reference： [1] Patent: WO2016/80853, 2016, A1, . Location in patent: Paragraph 00307; 00308
[2] Nucleic Acids Research, 2017, vol. 45, # 18, p. 10380 - 10392

3
[ 28177-48-2 ]
[ 118276-06-5 ]

Reference： [1] Patent: US2008/58412, 2008, A1, . Location in patent: Page/Page column 23
[2] Patent: WO2010/48207, 2010, A2, . Location in patent: Page/Page column 75-76

4
[ 28177-48-2 ]
[ 118276-06-5 ]

Reference： [1] Patent: US2010/134052, 2010, A1,

5
[ 118276-06-5 ]
[ 2967-54-6 ]

Reference： [1] Synlett, 2009, # 20, p. 3378 - 3382
[2] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1074 - 1077

[ 118276-06-5 ] Synthesis Path-Downstream 1~9

1
[ 118276-06-5 ]
[ 74-88-4 ]
[ 654-11-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;	Step A: To a mixture of 3,5-difluoro-4-hydroxybenzaldehyde (2.55 g, 16.3 mmol), and potassium carbonate (4.5 g, 32.3 mmol) in dimethylformamide (30 mL) was added methyl iodide (1.2 mL, 19.4 mmol) and stirred overnight at room temperature. The reaction was diluted with water and extracted with ethyl acetate (3 x 75 rnL). The organic layer was dried over sodium sulfate, filtered, and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel with hexanes and EtOAc to afford 3,5-difluoro- 4-methoxybenzaldehyde (31).

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 123,p. 101 - 108
[2]South African Journal of Chemistry,1997,vol. 50,p. 40 - 47
[3]Patent: WO2010/48207,2010,A2 .Location in patent: Page/Page column 76-77

2
[ 118276-06-5 ]
[ 2967-54-6 ]

Reference： [1]Synlett,2009,p. 3378 - 3382
[2]Tetrahedron Letters,2011,vol. 52,p. 1074 - 1077

3
[ 118276-06-5 ]
[ 1539318-36-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium acetate / 1 h / 100 °C 2: potassium carbonate / ethanol / 4 h / Reflux

Reference： [1]Song, Wenjiao; Strack, Rita L.; Svensen, Nina; Jaffrey, Samie R. [Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1198 - 1201]

4
[ 7025-19-6 ]
[ 118276-06-5 ]
(Z)-5-(3‘,5‘-difluoro-4’-hydroxyphenylmethylidene)-3-(2’-hydroxycarbonylethyl)-2-thioxothiazolidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With sodium acetate; acetic acid; at 140℃; for 0.0833333h;Sealed tube; Microwave irradiation;	General procedure: A mixture of the selected aldehyde (0.75 mmol), 3-(2?- hydroxycarbonylethyl)-2-thioxothiazolidin-4-one (0.75 mmol, 159 mg) and anhydrous sodium acetate (2.25 mmol, 187 mg) in glacial acetic acid (0.75 mL) was thoroughly mixed in an appropriate 10 mL thick-walled glass vial. This was tightly sealed with a Teflon cap and the reaction mixture was stirred and heated at 140 C for 5 minutes, under focused microwave irradiation, with an initial power setting of 75 W. After cooling to room temperature, the yellow solid that precipitated from the crude product mixture was washed with distilled water, filtered under reduced pressure, recrystallized from dichloromethane and dried at room temperature under vacuum, yielding the desired compound as a bright-yellow solid. See, e.g., Figure 1. Yield: 83%, 215 mg; mp (C): 216-217; FT-JR (v, cm?): 3512, 3012, 1691, 1585, 1520, 1441, 1429, 1386,1314, 1253, 1218, 1171, 1152, 1106, 1075, 1025, 1005, 993, 937, 916, 873, 845, 792,734, 710, 622, 597, 566, 557, 536, 500; UV-vis (CH3OH): Xfflax, nm (relative absorbance, = 283 (70.3), 388 (100), 453 (17.2); ?H NMR (400 MHz, (CD3)2SO/CCL): oe, ppm =7.67 (1H, s, CH), 7.19 (2H, d, J= 7.6 Hz, ArH), 4.27 (2H, t, J= 7.8 Hz,NCH2CH2CO2H), 2.61 (2H, t, J= 7.8 Hz, NCH2CH2CO2H); ?3C NMR (100 MHz,(CD3)2SO/CCL): oe,ppm= 191.9, 171.1, 166.3, 152.3 (dd,J= 243.3 and 7.6 Hz), 137.1(t, J= 16.1 Hz), 131.4, 122.9 (t, J= 8.6 Hz), 120.9, 113.9 (dd, J= 15.2 and 7.4 Hz), 39.7,30.6; HR-MS (EJ): mlz = 344.9946 (M, C,3H9F2N0452 required 344.9941).

Reference： [1]Patent: WO2016/80853,2016,A1 .Location in patent: Paragraph 00299; 00300

5
[ 90843-31-5 ]
[ 118276-06-5 ]
(E)-3-(3,5-difluoro-4-hydroxyphenyl)-1-(2,3-dihydrobenzofuran-5-yl)prop-2-en-1-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 4152 - 4170

6
[ 118276-06-5 ]
[ 193354-13-1 ]
3-(3,5-difluoro-4-hydroxybenzylidene)-5-iodoindolin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With piperidine; In ethanol; at 80.0℃; for 16.0h;Inert atmosphere;	General procedure: Piperidine (8.7 muL, 0.088 mmol), 3,5-difluoro-4-hydroxybenzaldehyde (69.5 mg, 0.44 mmol) and S3 (100.0 mg, 0.44 mmol) were dissolved in EtOH (2.0 mL). The mixture was heated to 80 oC for 16 h. The orange solid was filtered and washed with 1N HCl and Et2O to afford 3 (114.0 mg, 70%, mixture of E/Z isomers).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 148 - 154
[2]RSC Advances,2017,vol. 7,p. 8288 - 8294

7
[ 104-03-0 ]
[ 118276-06-5 ]
(E)-2,6-difluoro-4-(4-nitrostyryl)phenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With piperidine at 130 - 140℃; for 0.833333h; Inert atmosphere;	(E)-2,6-Difluoro-4-(4-nitrostyryl)phenol (8a). 4-Nitrophenylaceticacid (0.145 g, 0.8 mmol), 3,5-difluoro-4-hydroxybenzaldehyde(0.093 g, 0.6 mmol) and piperidine (40 μL, 0.4 mmol) were refluxed(130-140 °C) for 50 min under argon atmosphere. The temperaturewas then lowered to 100-110 °C and 1.2 mL of an ethanol:water (3:1)mixture with 5 drops of acetic acid were added and reacted for90 min. The reaction mixturewas cooled to roomtemperature, the precipitatewasfiltered off, andwashedwith ice-cold ethanol. The purificationwas performed by column chromatography, eluting with ethylacetate/n-hexane (7:3, v/v). A yellow solid was obtained (0.122 g, 75%yield) with a melting point of 182-184 °C; IR (KBr, υmax/cm-1): 3368(OH), 3106 (=C-H), 1591, 1537 and 1511 (C=C), 1347 (N=O); 1HNMR (400 MHz, acetone d6) δ/ppm: 9.24 (1H, s), 8.23 (2H, d, J =9.0 Hz,), 7.82 (2H, d, J = 9.0 Hz), 7.42 (1H, d, J = 16.4 Hz), 7.37-7.29(3H, m); 13C NMR (100 MHz, acetone d6) δ/ppm: 155.3 (C, d, JCF =242.0 Hz), 155.2 (C, d, JCF = 242.0 Hz), 148.3, 145.3, 135.6, 132.6,128.5, 127.8, 125.3, 111.8 (C, dd, JCF = 14.7 and 7.3 Hz). HRMS (ESI/TOF-Q) m/z: [M]- calcd for C14H9F2NO3 276.0467; found 276.0468.

Reference： [1]Stock, Rafaela I.; Sandri, Crislaine; Rezende, Marcos C.; Machado, Vanderlei G. [Journal of Molecular Liquids, 2018, vol. 264, p. 327 - 336]

8
[ 2301-80-6 ]
[ 118276-06-5 ]
4-(3,5-difluoro-4-hydroxystyryl)-1-methylpyridinium iodide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With piperidine In ethanol for 0.25h; Sonication;	2.1. General procedure for synthesis of dyes under ultrasonic irradiation General procedure: Ultrasonic irradiation (Ti horn from Sonics and Materials VCX 600,20 kHz, 600 W at 30% Amplitude) was performed on a mixture of 1.1 eq. of aldehyde and 1 eq. of 4-methyl pyridinium ion and a catalytic amount of piperidine in ethanol (10 mL) for 15 min. The volatile ethanol was removed by rotavapor and the crude residue is washed with diethylether to furnish the desired compounds in a good to excellent yield.

Reference： [1]Gedanken, Aharon; Nassir, Molhm; Saady, Abed; Sudhakar, Pagidi [Ultrasonics Sonochemistry, 2020, vol. 67]

9
[ 4807-55-0 ]
[ 118276-06-5 ]
(Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-3-methyl-2-thioxothiazolidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate; acetic acid at 130℃; for 2h;

Reference： [1]Jaffrey, Samie R.; Li, Xing; Wu, Jiahui [Angewandte Chemie - International Edition, 2021, vol. 60, # 45, p. 24153 - 24161][Angew. Chem., 2021, vol. 133, # 45, p. 24355 - 24363]

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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

[ CAS No. 118276-06-5 ] {[proInfo.proName]}

Quality Control of [ 118276-06-5 ]

Related Doc. of [ 118276-06-5 ]

Product Details of [ 118276-06-5 ]

Calculated chemistry of [ 118276-06-5 ]

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 118276-06-5 ]

[ 118276-06-5 ] Synthesis Path-Upstream 1~5

[ 118276-06-5 ] Synthesis Path-Downstream 1~9

Related Functional Groups of [ 118276-06-5 ]

Fluorinated Building Blocks

Aryls

Aldehydes

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[ 118276-06-5 ]