[ CAS No. 42981-08-8 ] {[proInfo.proName]}

Name: 42981-08-8|2-Chloro-1-(3,4-dichlorophenyl)ethanone|97%
Brand: Ambeed
SKU: A612471
Price: 14.0 USD
Availability: InStock
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Cat. No.: {[proInfo.prAm]}

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Quality Control of [ 42981-08-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 42981-08-8 ]

Product Details of [ 42981-08-8 ]

CAS No. :	42981-08-8	MDL No. :	MFCD03970382
Formula :	C₈H₅Cl₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYTZWANJVUAPNO-UHFFFAOYSA-N
M.W :	223.48	Pubchem ID :	316188
Synonyms :

Calculated chemistry of [ 42981-08-8 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.45
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0359 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0398 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00554 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.42

Safety of [ 42981-08-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 42981-08-8 ]

* 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 [ 42981-08-8 ]
Downstream synthetic route of [ 42981-08-8 ]

[ 42981-08-8 ] Synthesis Path-Upstream 1~6

1
[ 2039-83-0 ]
[ 42981-08-8 ]
[ 91309-68-1 ]
[ 91309-69-2 ]
[ 6287-38-3 ]

Reference： [1] Polish Journal of Chemistry, 1986, vol. 60, # 7-12, p. 811 - 824

2
[ 42981-08-8 ]
[ 17356-08-0 ]
[ 39893-80-6 ]

Reference： [1] Journal of the Indian Chemical Society, 1978, vol. 55, # 4, p. 401 - 404

3
[ 79-04-9 ]
[ 95-50-1 ]
[ 42981-08-8 ]

Yield	Reaction Conditions	Operation in experiment
82%	at 70℃; for 6 h;	General procedure: A mixture of 1,2-dichlorobenzene (50g, 340 mmol) and anhydrous AlCl₃ (45.354 g, 340 mmol) was heated to 70 degree, following 3-chloropropanoyl chloride (47.506 g, 374 mmol) was added dropwise. The resulting mixture was stirred at 70 degree for 6 h. After cooling to room temperature, the mixture was diluted with DCM (300 mL). Then the mixture was poured slowly into ice-water (200 mL), stirred for 0.5h. The organic layer was separated, washed with brine, dried over anhydrous Na₂SO₄, filtered, and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (EtOAc/hexane = 1/50, V/V) to give compound 2a as white solid (64.6 g, 80percent).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 24, p. 5420 - 5423
[2] Quarterly Journal of Pharmacy and Pharmacology, 1932, vol. 5, p. 500[3] Chem. Zentralbl., 1933, vol. 104, # I, p. 605
[4] Roczniki Chemii, 1933, vol. 13, p. 293,295[5] Chem. Zentralbl., 1933, vol. 104, # II, p. 1516
[6] Pharmazie, 1976, vol. 31, # 6, p. 351 - 354
[7] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 17, p. 5363 - 5366
[8] European Journal of Medicinal Chemistry, 2018, vol. 155, p. 579 - 589

4
[ 2039-83-0 ]
[ 51-44-5 ]
[ 42981-08-8 ]
[ 91309-68-1 ]
[ 91309-69-2 ]

Reference： [1] Polish Journal of Chemistry, 1986, vol. 60, # 7-12, p. 811 - 824

5
[ 2039-83-0 ]
[ 42981-08-8 ]
[ 113337-38-5 ]
[ 91309-68-1 ]
[ 91309-69-2 ]

Reference： [1] Polish Journal of Chemistry, 1986, vol. 60, # 7-12, p. 811 - 824

6
[ 2039-83-0 ]
[ 42981-08-8 ]
[ 91309-68-1 ]
[ 91309-69-2 ]
[ 6287-38-3 ]

Reference： [1] Polish Journal of Chemistry, 1986, vol. 60, # 7-12, p. 811 - 824

[ 42981-08-8 ] Synthesis Path-Downstream 1~68

1
[ 110-89-4 ]
[ 42981-08-8 ]
1-(3,4-dichloro-phenyl)-2-piperidin-1-yl-ethanone [ No CAS ]

Reference： [1]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1153,1154

2
[ 109-01-3 ]
[ 42981-08-8 ]
[ 23946-45-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1153,1154

3
[ 120-43-4 ]
[ 42981-08-8 ]
[ 100957-07-1 ]

Reference： [1]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1153,1154

4
[ 79-04-9 ]
[ 95-50-1 ]
[ 42981-08-8 ]

Yield	Reaction Conditions	Operation in experiment
82%	With aluminum (III) chloride; at 70℃; for 6.0h;	General procedure: A mixture of 1,2-dichlorobenzene (50g, 340 mmol) and anhydrous AlCl3 (45.354 g, 340 mmol) was heated to 70 degree, following 3-chloropropanoyl chloride (47.506 g, 374 mmol) was added dropwise. The resulting mixture was stirred at 70 degree for 6 h. After cooling to room temperature, the mixture was diluted with DCM (300 mL). Then the mixture was poured slowly into ice-water (200 mL), stirred for 0.5h. The organic layer was separated, washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (EtOAc/hexane = 1/50, V/V) to give compound 2a as white solid (64.6 g, 80%).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5420 - 5423
[2]Quarterly Journal of Pharmacy and Pharmacology,1932,vol. 5,p. 500
Chemisches Zentralblatt,1933,vol. 104,p. 605
[3]Pharmazie,1976,vol. 31,p. 351 - 354
[4]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5363 - 5366
[5]European Journal of Medicinal Chemistry,2018,vol. 155,p. 579 - 589

5
[ 1520-27-0 ]
[ 42981-08-8 ]
[ 67241-24-1 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

6
[ 1520-26-9 ]
[ 42981-08-8 ]
[ 67241-22-9 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

7
[ 42981-08-8 ]
[ 4947-89-1 ]
[ 67241-18-3 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

8
[ 42981-08-8 ]
[ 3394-05-6 ]
[ 67241-23-0 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

9
[ 42981-08-8 ]
[ 1718-39-4 ]
[ 66121-87-7 ]

Reference： [1]Journal of the Indian Chemical Society,1977,vol. 54,p. 705 - 708

10
[ 42981-08-8 ]
[ 2646-30-2 ]
[ 67241-21-8 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

11
[ 42981-08-8 ]
[ 21327-14-0 ]
[ 67241-20-7 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

12
[ 42981-08-8 ]
[ 66121-80-0 ]
[ 66122-17-6 ]

Reference： [1]Journal of the Indian Chemical Society,1977,vol. 54,p. 705 - 708

13
[ 42981-08-8 ]
[ 66121-79-7 ]
[ 66122-07-4 ]

Reference： [1]Journal of the Indian Chemical Society,1977,vol. 54,p. 705 - 708

14
[ 42981-08-8 ]
[ 66121-78-6 ]
[ 66121-97-9 ]

Reference： [1]Journal of the Indian Chemical Society,1977,vol. 54,p. 705 - 708

15
[ 42981-08-8 ]
[ 66121-81-1 ]
5-[4-(3,4-dichloro-phenyl)-thiazol-2-ylamino]-2-methoxy-benzenesulfonamide [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1977,vol. 54,p. 705 - 708

16
[ 42981-08-8 ]
(2-pyridin-2-yl-phenyl)-thiourea [ No CAS ]
[4-(3,4-dichloro-phenyl)-thiazol-2-yl]-(2-pyridin-2-yl-phenyl)-amine [ No CAS ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

17
[ 42981-08-8 ]
[ 6635-76-3 ]
[ 68666-18-2 ]

Reference： [1]Journal of the Indian Chemical Society,1978,vol. 55,p. 48 - 49

18
[ 42981-08-8 ]
[ 7709-31-1 ]
[ 68666-17-1 ]

Reference： [1]Journal of the Indian Chemical Society,1978,vol. 55,p. 48 - 49

19
[ 42981-08-8 ]
[ 17356-08-0 ]
[ 39893-80-6 ]

Reference： [1]Journal of the Indian Chemical Society,1978,vol. 55,p. 401 - 404

20
[ 42981-08-8 ]
[ 5344-82-1 ]
[ 67241-17-2 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

21
[ 42981-08-8 ]
[ 1516-37-6 ]
[ 67241-25-2 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

22
[ 42981-08-8 ]
[ 103-85-5 ]
[ 67241-16-1 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

23
[ 42981-08-8 ]
[ 3696-23-9 ]
[ 67241-19-4 ]

Reference： [1]Journal of Pharmaceutical Sciences,1978,vol. 67,p. 587 - 589

24
[ 2039-83-0 ]
[ 51-44-5 ]
[ 42981-08-8 ]
[ 91309-68-1 ]
[ 91309-69-2 ]

Reference： [1]Polish Journal of Chemistry,1986,vol. 60,p. 811 - 824

25
[ 2039-83-0 ]
[ 42981-08-8 ]
[ 113337-38-5 ]
[ 91309-68-1 ]
[ 91309-69-2 ]

Reference： [1]Polish Journal of Chemistry,1986,vol. 60,p. 811 - 824

26
[ 2039-83-0 ]
[ 42981-08-8 ]
[ 91309-68-1 ]
[ 91309-69-2 ]
[ 6287-38-3 ]

Reference： [1]Polish Journal of Chemistry,1986,vol. 60,p. 811 - 824

27
[ 42981-08-8 ]
[ 1074-82-4 ]
2-[2-(3,4-Dichloro-phenyl)-2-oxo-ethyl]-isoindole-1,3-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 1045 - 1050

28
[ 42981-08-8 ]
[ 53065-95-5 ]

Reference： [1]Journal of the Brazilian Chemical Society,2010,vol. 21,p. 1509 - 1516
[2]Tetrahedron Asymmetry,2009,vol. 20,p. 1057 - 1061
[3]Pharmazie,1976,vol. 31,p. 351 - 354
[4]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732
[5]Tetrahedron Asymmetry,2010,vol. 21,p. 566 - 570

29
[ 42981-08-8 ]
[ 256474-24-5 ]

Yield	Reaction Conditions	Operation in experiment
	With ethanol; NADH; In aq. buffer; at 35℃; for 15.0h;pH 7.0;Microbiological reaction; Enzymatic reaction;	General procedure: The standard reaction mixture contained 10mM substrate, Na2HPO4-NaH2PO4 buffer (100 mM, pH 7.0), 2.5 mM NADH and an appropriate amount of E. brevis ZJUY-1401 cells in a total volume of 1.0 ml. The biotransformations were carried out at 30C with shaking at 200 rpm. Samples were centrifuged and the supernatants were extracted with ethyl acetate. The organic layer was dried over anhydrous Na2SO4. The conversion and enantiomeric excess of product (eep) were determined by chiral gas chromatography (GC) or high-performance liquid chromatography (HPLC) analyses. All experiments were conducted in triplicate if not specified.

Reference： [1]Tetrahedron Asymmetry,1999,vol. 10,p. 3931 - 3937
[2]RSC Advances,2015,vol. 5,p. 22703 - 22711
[3]Chinese Journal of Chemistry,2013,vol. 31,p. 349 - 354
[4]Tetrahedron Asymmetry,2005,vol. 16,p. 3275 - 3278
[5]Journal of Molecular Catalysis B: Enzymatic,2015,vol. 122,p. 179 - 187
[6]Journal of Molecular Catalysis B: Enzymatic,2015,vol. 117,p. 31 - 37
[7]ChemCatChem,2016,vol. 8,p. 3229 - 3233
[8]ChemCatChem,2020,vol. 12,p. 832 - 836

30
[ 42981-08-8 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,1999,vol. 10,p. 3931 - 3937
[2]Tetrahedron Asymmetry,2005,vol. 16,p. 3275 - 3278
[3]RSC Advances,2015,vol. 5,p. 22703 - 22711
[4]ChemCatChem,2020,vol. 12,p. 832 - 836
[5]Tetrahedron Asymmetry,2010,vol. 21,p. 566 - 570
[6]Tetrahedron Asymmetry,2009,vol. 20,p. 1057 - 1061
[7]Journal of the Brazilian Chemical Society,2010,vol. 21,p. 1509 - 1516
[8]Biomacromolecules,2010,vol. 11,p. 1291 - 1297
[9]Advanced Synthesis and Catalysis,2015,vol. 357,p. 1697 - 1702

Yield	Reaction Conditions	Operation in experiment
		The products mentioned in Table 3 are obtained in the same way, starting from: ... naphth-2-yl chloromethyl ketone, thien-2-yl chloromethyl ketone, 2-chlorophenyl chloromethyl ketone, 3-chlorophenyl chloromethyl ketone, 3,4-dichlorophenyl chloromethyl ketone, cyclopropyl chloromethyl ketone, 4-methylphenyl chloromethyl ketone, 2-methylphenyl chloromethyl ketone, ...

33
[ 42981-08-8 ]
[ 53385-81-2 ]
[4-(3,4-dichloro-phenyl)-3-phenyl-3<i>H</i>-thiazol-2-ylidene]-(4-methyl-pyridin-2-yl)-amine [ No CAS ]

Reference： [1]Il Farmaco,2002,vol. 57,p. 569 - 572

34
[ 4344-85-8 ]
[ 42981-08-8 ]
[ 1026797-99-8 ]

Reference： [1]European Journal of Medicinal Chemistry,2003,vol. 38,p. 811 - 824

35
[ 42981-08-8 ]
[ 297765-44-7 ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 4531 - 4533

36
[ 42981-08-8 ]
[ 256474-24-5 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2007,vol. 18,p. 1799 - 1803
[2]Advanced Synthesis and Catalysis,2017,vol. 359,p. 426 - 431

37
[ 42981-08-8 ]
2-azido-1-(3,4-dichloro-phenyl)-ethanol [ No CAS ]

Reference： [1]Tetrahedron Letters,2005,vol. 46,p. 4531 - 4533

38
[ 42981-08-8 ]
[ 256474-26-7 ]

Reference： [1]Tetrahedron Asymmetry,1999,vol. 10,p. 3931 - 3937

39
[ 42981-08-8 ]
(S)-5-(3,4-dichlorophenyl)dihydrofuran-2(3H)-one [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,1999,vol. 10,p. 3931 - 3937

40
[ 42981-08-8 ]
[ 18905-64-1 ]

Reference： [1]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1153,1154

41
[ 42981-08-8 ]
[ 23946-46-5 ]

Reference： [1]Acta Chemica Scandinavica (1947),1957,vol. 11,p. 1153,1154

42
[ 42981-08-8 ]
[ 68301-55-3 ]

Reference： [1]Journal of the Indian Chemical Society,1978,vol. 55,p. 401 - 404

43
[ 42981-08-8 ]
[ 3567-82-6 ]

Reference： [1]Pharmazie,1976,vol. 31,p. 351 - 354

44
[ 42981-08-8 ]
[ 59630-55-6 ]

Reference： [1]Pharmazie,1976,vol. 31,p. 351 - 354

45
[ 2295-31-0 ]
[ 42981-08-8 ]
[ 151450-82-7 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 5 5-[2-Hydroxy-1-(3,4-dichlorophenyl)ethylidene]-2,4-thiazolidinedione The E-isomer of the title compound was prepared according to the procedure of Example 1 from 2,4-thiazolidinedione and <strong>[42981-08-8]2,3',4'-trichloroacetophenone</strong>. m.p. 186-187 C. IR(KBr): 3466 (bd), 1727 (s), 1701 (s), 1585 (m), 1468 (m), 1330 (m), 1170 (m) cm-1. MS (EI) m/e (relative intensity): 303 (M+,23), 274 (36), 168 (63), 214 (51), 159 (100), 130 (51). 1 H NMR (DMSO-d6, 400 MHz) delta 4.95 (d, J=5.6 Hz, 2H, --CH2 --), 5.11 (t, J=5.6 Hz, 1H, --OH), 7.3-7.8 (m, 3H, ArH). Analysis Calculated (C11 H7 Cl2 NO3 S): C, 43.44; H, 2.32; N, 4.60. Found: C, 43.27; H, 2.58; N, 4.49.

Reference： [1]Patent: US5236941,1993,A

46
S-methylthiourea [ No CAS ]
[ 42981-08-8 ]
[ 125534-83-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;	EXAMPLE XII-1 STR130 67.05 g (0.3 mol) of 3,4-dichlorophenacyl chloride in 300 ml of ethanol are added dropwise with stirring at room temperature and in the course of 25 minutes to a solution of 27.1 g (0.3 mol) of N-methylthiourea in 300 ml of ethanol, which solution had been heated to 60 C.-80 C., the mixture is then heated to reflux temperature for 1 hour and then allowed to cool slowly to room temperature, and the crystalline precipitate is filtered off and recrystallized from ethanol. 70.9 g (91% of theory) of 4-(3,4-dichlorophenyl)-2-methylaminothiazole of melting point 220 C.-221 C. are obtained. The substituted acrylic acid esters below, of the general formula (I), are obtained in a corresponding manner and following the general instructions for the preparation: STR131
	In ethanol;	EXAMPLE XII-1 STR131 67.05 g (0.3 mol) of 3,4-dichlorophenacyl chloride in 300 ml of ethanol are added dropwise with stirring at room temperature and in the course of 25 minutes to a solution of 27.1 g (0.3 mol) of N-methylthiourea in 300 ml of ethanol, which solution had been heated to 60 C.-80 C., the mixture is then heated to reflux temperature for 1 hour and then allowed to cool slowly to room temperature, and the crystalline precipitate is filtered off and recrystallized from ethanol. 70.9 g (91% of theory) of 4-(3,4-dichlorophenyl)-2-methylaminothiazole of melting point 220 C.-221 C. are obtained. The substituted acrylic acid esters below, of the general formula (I), are obtained in a corresponding manner and following the general instructions for the preparation:

Reference： [1]Patent: US4968709,1990,A
[2]Patent: US5120755,1992,A

47
[ 4128-31-8 ]
[ 42981-08-8 ]
[ 6169-06-8 ]
[ 256474-24-5 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

48
[ 4128-31-8 ]
[ 42981-08-8 ]
[ 5978-70-1 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

49
[ 4630-06-2 ]
[ 42981-08-8 ]
[ 58917-27-4 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

50
[ 98-85-1 ]
[ 42981-08-8 ]
[ 1517-69-7 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

51
[ 120121-01-9 ]
[ 42981-08-8 ]
[ 135145-34-5 ]
[ 120121-01-9 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

52
[ 3319-15-1 ]
[ 42981-08-8 ]
[ 1517-70-0 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

53
[ 42981-08-8 ]
[ 1193-81-3 ]
[ 3113-99-3 ]
(R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 1730 - 1732

54
ammonium thiocyanate [ No CAS ]
[ 42981-08-8 ]
[ 56430-90-1 ]

Reference： [1]Green Chemistry,2009,vol. 11,p. 452 - 454

55
[ 288-88-0 ]
[ 42981-08-8 ]
[ 58905-25-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5363 - 5366
[2]European Journal of Medicinal Chemistry,2018,vol. 155,p. 579 - 589

56
[ 42981-08-8 ]
[ 1395882-26-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5363 - 5366
[2]European Journal of Medicinal Chemistry,2018,vol. 155,p. 579 - 589

57
[ 42981-08-8 ]
[ 1395882-31-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5363 - 5366

58
[ 42981-08-8 ]
[ 95-55-6 ]
[ 1354648-91-1 ]

Yield	Reaction Conditions	Operation in experiment
92%	With iodine; potassium carbonate; In tetrahydrofuran; water; at 20℃; for 7.5h;Inert atmosphere; Green chemistry;	General procedure: A flame-dried round bottom flask was charged with o-aminophenol 1 (1 equiv), 2-chloro-1-phenylethanone 2 (1 equiv), and I2 (0.1 mmol) in 5 mL of THF/H2O (5:1)under positive pressure of nitrogen followed by addition of K2CO3 (3 equiv).The resulting solution was stirred for 7-8 h at room temperature (Table 2).After completion of the reaction (monitored by TLC), the reaction mixture wasquenched with satd aq Na2SO3 until the iodine color almost disappeared and was extracted with CHCl3. The organic layer was washed with satd aq NaHCO3and brine, and dried over Na2SO4. Then the combined organic layer was concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel using hexane/EtOAc (10:1) as eluent toafford analytically pure sample of 3. The structure of products was confirmed by comparison of their mp, TLC, IR, and 1H, 13C NMR data with authentic samples obtained commercially or prepared by the literature methods.6,12

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 7132 - 7135

59
[ 42981-08-8 ]
4-amino-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol [ No CAS ]
6-(3,4-dichlorophenyl)-3-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	In ethanol; at 95℃; for 0.5h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: A solution of 4-amino-5-(1,4,5,6-tetrahydrocyclopentapyrazol-3-yl)-4H-(1,2,4)-triazole-3-thiol (3a, 0.025 g, 0.11 mmol) and <strong>[42981-08-8]2-chloro-1-(3,4-dichlorophenyl)ethan-1-one</strong> (0.025 g, 0.11 mmol) in EtOH (1 mL) was subjected to microwave irradiation at 95 C for 0.5 h. After cooling to rt, the reaction mixture wasconcentrated and purified by chromatography on SiO2 (5% MeOH/CH2Cl2) to provide 1a(0.039 g, 0.099 mmol, 88%) as a white solid: M.p. 209 C; IR (neat) 3154, 2902, 1506,1458, 818 cm-1; 1H NMR (400 MHz, DMSO-d6, 100 C) delta 13.00 (br s, 1 H), 8.27 (d, J =2.4 Hz, 1 H), 7.99 (dd, J = 8.4, 2.0 Hz, 1 H), 7.87 (d, J = 8.4 Hz, 1 H), 4.45 (s, 2 H), 2.73-2.68 (m, 4 H), 2.43-2.40 (m, 2 H); 13C NMR (100 MHz, DMSO-d6, 100 C) characteristicsignals delta 153.7, 141.6, 134.6, 134.0, 132.0, 131.2, 129.4, 127.6, 30.0, 24.0, 23.6, 22.9;HRMS (LCMS ESI+) m/z calcd for C16H13Cl2N6S [M+H] 391.0294, found 391.0287;LCMS ELSD purity 99.3%.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3581 - 3585

60
[ 42981-08-8 ]
[ 366007-57-0 ]
6-(3,4-dichlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	In ethanol; at 95℃; for 1.5h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: A solution of 4-amino-5-(1,4,5,6-tetrahydrocyclopentapyrazol-3-yl)-4H-(1,2,4)-triazole-3-thiol (3a, 0.025 g, 0.11 mmol) and <strong>[42981-08-8]2-chloro-1-(3,4-dichlorophenyl)ethan-1-one</strong> (0.025 g, 0.11 mmol) in EtOH (1 mL) was subjected to microwave irradiation at 95 C for 0.5 h. After cooling to rt, the reaction mixture wasconcentrated and purified by chromatography on SiO2 (5% MeOH/CH2Cl2) to provide 1a(0.039 g, 0.099 mmol, 88%) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3581 - 3585

61
[ 42981-08-8 ]
C₁₁H₉FN₆S [ No CAS ]
6-(3,4-dichlorophenyl)-3-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	In ethanol; at 95℃; for 1.0h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: A solution of 4-amino-5-(1,4,5,6-tetrahydrocyclopentapyrazol-3-yl)-4H-(1,2,4)-triazole-3-thiol (3a, 0.025 g, 0.11 mmol) and <strong>[42981-08-8]2-chloro-1-(3,4-dichlorophenyl)ethan-1-one</strong> (0.025 g, 0.11 mmol) in EtOH (1 mL) was subjected to microwave irradiation at 95 C for 0.5 h. After cooling to rt, the reaction mixture wasconcentrated and purified by chromatography on SiO2 (5% MeOH/CH2Cl2) to provide 1a(0.039 g, 0.099 mmol, 88%) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3581 - 3585

62
[ 42981-08-8 ]
C₁₁H₉ClN₆S [ No CAS ]
3-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	In ethanol; at 95℃; for 0.5h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: A solution of 4-amino-5-(1,4,5,6-tetrahydrocyclopentapyrazol-3-yl)-4H-(1,2,4)-triazole-3-thiol (3a, 0.025 g, 0.11 mmol) and <strong>[42981-08-8]2-chloro-1-(3,4-dichlorophenyl)ethan-1-one</strong> (0.025 g, 0.11 mmol) in EtOH (1 mL) was subjected to microwave irradiation at 95 C for 0.5 h. After cooling to rt, the reaction mixture wasconcentrated and purified by chromatography on SiO2 (5% MeOH/CH2Cl2) to provide 1a(0.039 g, 0.099 mmol, 88%) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3581 - 3585

63
[ 42981-08-8 ]
C₉H₁₂N₆S [ No CAS ]
6-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	In ethanol; at 95℃; for 0.5h;Inert atmosphere; Microwave irradiation; Sealed tube;	General procedure: A solution of 4-amino-5-(1,4,5,6-tetrahydrocyclopentapyrazol-3-yl)-4H-(1,2,4)-triazole-3-thiol (3a, 0.025 g, 0.11 mmol) and <strong>[42981-08-8]2-chloro-1-(3,4-dichlorophenyl)ethan-1-one</strong> (0.025 g, 0.11 mmol) in EtOH (1 mL) was subjected to microwave irradiation at 95 C for 0.5 h. After cooling to rt, the reaction mixture wasconcentrated and purified by chromatography on SiO2 (5% MeOH/CH2Cl2) to provide 1a(0.039 g, 0.099 mmol, 88%) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3581 - 3585

64
[ 42981-08-8 ]
[ 1616115-84-4 ]
C₁₈H₁₄Cl₂N₂O₃ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 5399 - 5404

65
[ 42981-08-8 ]
[ 180698-18-4 ]
2-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-1-(3,4-dichlorophenyl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 12.0h;	General procedure: A mixture of 3-chloro-1-(3,4-dichlorophenyl)propan-1-one (2a) (250 mg, 1.05mmol ), 1-(2-methoxyphenyl)piperazine (223 mg, 1.16 mmol) and DIPEA (272 mg, 2.1 mmol ) in CH3CN (20 mL) was stirred R.T. for 12 h. The solvent was removed under reduced pressure, then DCM (30 mL) was added. The mixture was washed with water and brine, dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (DCM/MeOH = 50/1, V/V) to give compound 3a as pale-yellow slid (344 mg, 83%).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5420 - 5423

66
[ 42981-08-8 ]
1-(3,6-dibromo-9H-carbazol-9-yl)-2-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl) propan-2-ol [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 155,p. 579 - 589

67
[ 42981-08-8 ]
[ 1135-32-6 ]
C₂₈H₂₀Cl₄N₂O₂⁽²⁺⁾*2Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76.3%	In N,N-dimethyl-formamide; at 120℃; for 24.0h;	This embodiment is basically the same as the foregoing embodiment, and is particularly:In this embodiment, referring to FIG. 1 and FIG. 2, a method for preparing a fluorescent viologen derivative comprises the following steps:Weigh 2 mmol/L (0.364 g) of 1,2-bis(4-pyridyl)ethene (bpe) and 5 mmol/L (1.117 g) of alpha-chloro-3,4-dichloroacetophenone in a single-mouth flask. in,The mixture was thoroughly dissolved by adding 10 ml of anhydrous DMF, and then the mixture solution was refluxed at 120 C for 24 hours.A yellow precipitate formed during the reaction. After the reaction was completed, it was cooled to room temperature. The mixture was centrifuged, and the precipitate was washed with anhydrous DMF and acetone for 3 to 5 times, respectively. The supernatant after centrifugation changed from brown to colorless.Drying at 80 C for 8 h collected 0.962 gYellow-brown powder,Thereby obtaining vinyl viologen,The yield of the fluorescent viologen derivative Vio4 calculated based on 1,2-bis(4-pyridyl)ethylene was 76.3%

Reference： [1]Patent: CN108373444,2018,A .Location in patent: Paragraph 0109-0117

68
[ 42981-08-8 ]
[ 69038-75-1 ]
2-(4,6-dibromo-1H-benzimidazol-1-yl)-1-(3,4-dichlorophenyl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%	With potassium carbonate In acetonitrile for 3h;	4.1.2. Synthesis of 4e-i and 5e-i General procedure: To a stirred suspension of 5,6-dibromobenzimidazole 1 or 4,6-dibromobenzimidazole2 (1 mmol, 0.276 g) in MeCN (20 mL) K2CO3 (8 mmol, 1.106 g) followed by 3e-j (2mmol) was added. The reaction was carried out at room temperature (20-22 °C) for 3h for3e-i and 96 h for 3j. After this time the solid products were filtered, washed out withMeCN (25 mL), evaporated. The residue was purified twice by column chromatography(silica gel/CHCl3, eluent CHCl3 followed by silica gel/toluene, eluent toluene/EtOAc gradient,50:0 to 50:15). Analytical sample was crystallized (EtOH).

Reference： [1]Staniszewska, Monika; Kuryk, Łukasz; Gryciuk, Aleksander; Kawalec, Joanna; Rogalska, Marta; Baran, Joanna; Kowalkowska, Anna [Molecules, 2021, vol. 26, # 18]

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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
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H400	Very toxic to aquatic life
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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. 42981-08-8 ] {[proInfo.proName]}

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[ 42981-08-8 ] Synthesis Path-Upstream 1~6

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