[ CAS No. 350-31-2 ] {[proInfo.proName]}

Name: 350-31-2|4-Chloro-3-fluoronitrobenzene|98%
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SKU: A120824
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3d Animation Molecule Structure of 350-31-2

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Quality Control of [ 350-31-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 350-31-2 ]

SDS Specification

Alternatived Products of [ 350-31-2 ]

Product Details of [ 350-31-2 ]

CAS No. :	350-31-2	MDL No. :	MFCD00215833
Formula :	C₆H₃ClFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSSSAKOGRYYMSA-UHFFFAOYSA-N
M.W :	175.55	Pubchem ID :	67689
Synonyms :

Calculated chemistry of [ 350-31-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.23
TPSA :	45.82 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.222 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.11 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.375 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Safety of [ 350-31-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 350-31-2 ]

* 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 [ 350-31-2 ]
Downstream synthetic route of [ 350-31-2 ]

[ 350-31-2 ] Synthesis Path-Upstream 1~12

1
[ 348-51-6 ]
[ 350-30-1 ]
[ 350-31-2 ]

Reference： [1] Journal of the Chemical Society, 1928, p. 423
[2] Journal of Organic Chemistry, 1998, vol. 63, # 23, p. 8448 - 8454
[3] Journal of Organic Chemistry, 1998, vol. 63, # 23, p. 8448 - 8454

2
[ 348-51-6 ]
[ 7697-37-2 ]
[ 350-30-1 ]
[ 350-31-2 ]

Reference： [1] Chem. Weekb., 1914, vol. 11, p. 954
[2] Journal of the Chemical Society, 1928, p. 423

3
[ 350-31-2 ]
[ 124-41-4 ]
[ 455-93-6 ]
[ 1009-36-5 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 7, p. 2557 - 2564

4
[ 100-00-5 ]
[ 350-31-2 ]

Reference： [1] Journal of Fluorine Chemistry, 2000, vol. 102, # 1-2, p. 169 - 173
[2] Patent: WO2011/137222, 2011, A1, . Location in patent: Example 2

5
[ 348-51-6 ]
[ 350-30-1 ]
[ 350-31-2 ]

6
[ 403-19-0 ]
[ 350-31-2 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 7, p. 2557 - 2564

7
[ 367-22-6 ]
[ 350-31-2 ]

Reference： [1] Journal of the Chemical Society, 1928, p. 423

8
[ 351-28-0 ]
[ 350-31-2 ]

Reference： [1] Journal of the Chemical Society, 1928, p. 423

9
[ 351-31-5 ]
[ 350-31-2 ]

Reference： [1] Journal of the Chemical Society, 1928, p. 423

10
[ 348-51-6 ]
[ 7697-37-2 ]
[ 350-30-1 ]
[ 350-31-2 ]

Reference： [1] Chem. Weekb., 1914, vol. 11, p. 954
[2] Journal of the Chemical Society, 1928, p. 423

11
[ 350-31-2 ]
[ 124-41-4 ]
[ 455-93-6 ]
[ 1009-36-5 ]

Reference： [1] Tetrahedron, 1996, vol. 52, # 7, p. 2557 - 2564

12
[ 350-31-2 ]
[ 93246-53-8 ]

Reference： [1] Patent: WO2011/137222, 2011, A1,

[ 350-31-2 ] Synthesis Path-Downstream 1~88

1
[ 348-51-6 ]
[ 350-30-1 ]
[ 350-31-2 ]

Reference： [1]Journal of the Chemical Society,1928,p. 423
[2]Journal of Organic Chemistry,1998,vol. 63,p. 8448 - 8454
[3]Journal of Organic Chemistry,1998,vol. 63,p. 8448 - 8454

2
[ 350-31-2 ]
[ 124-41-4 ]
[ 709-09-1 ]

Reference： [1]Journal of the Chemical Society,1928,p. 423
[2]Journal of the Chemical Society,1928,p. 423

3
[ 367-22-6 ]
[ 350-31-2 ]

Reference： [1]Journal of the Chemical Society,1928,p. 423

4
[ 4521-31-7 ]
[ 350-31-2 ]
[ 73129-14-3 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1979,vol. 44,p. 2139 - 2155

5
[ 350-31-2 ]
[ 124-41-4 ]
[ 455-93-6 ]
[ 1009-36-5 ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 2557 - 2564

6
[ 351-28-0 ]
[ 350-31-2 ]

Reference： [1]Journal of the Chemical Society,1928,p. 423

7
[ 351-31-5 ]
[ 350-31-2 ]

Reference： [1]Journal of the Chemical Society,1928,p. 423

8
[ 350-31-2 ]
[ 73129-18-7 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1979,vol. 44,p. 2139 - 2155

9
[ 350-31-2 ]
[ 73129-16-5 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1979,vol. 44,p. 2139 - 2155

10
[ 110-91-8 ]
[ 350-31-2 ]
[ 2689-39-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	Neat (no solvent);	EXAMPLE 2. Fluorination of 4-chloronitrobenzene with fluorine gas in sulfuric acid provided <strong>[350-31-2]4-chloro-3-fluoronitrobenzene</strong> as a crystalline solid on aqueous workup of the reaction. This was followed by displacement of the chloro group with morpholine (neat) in quantative yield, isolated as a crystalline solid on dilution of the reaction with methanol. Reduction of the nitro group with ammonium formate under an argon or nitrogen atmosphere provided 3-fluoro-4-morpholinoaniline as a crystalline solid which was converted to the isocyanate and treated with the chiral epoxide (S) N- (oxiranylmethyl)acetamide in xylene with lithium bromide and tributylphosphine oxide to yield linezolid. Alternatively, the intermediate 3-fluoro-4-morpholinoaniline was converted to the benzylcarbamate with benzyl chloroformate in aq. sodium bicarbonate, and subsequently treated with w-butyl lithium to form the anion and treated with (S) N- oxiranylmethyl)acetamide to provide linezolid.

Reference： [1]Patent: WO2011/137222,2011,A1 .Location in patent: Example 2

11
[ 350-31-2 ]
linezolid [ No CAS ]

Reference： [1]Patent: WO2011/137222,2011,A1

12
[ 350-31-2 ]
[ 165800-03-3 ]

Reference： [1]Patent: WO2011/137222,2011,A1
[2]Patent: WO2011/137222,2011,A1
[3]Patent: WO2011/137222,2011,A1
[4]Patent: WO2011/137222,2011,A1

13
[ 350-31-2 ]
[ 168828-90-8 ]

Reference： [1]Patent: WO2011/137222,2011,A1
[2]Patent: WO2011/137222,2011,A1

14
[ 350-31-2 ]
[ 168828-81-7 ]

Reference： [1]Patent: WO2011/137222,2011,A1

15
[ 350-31-2 ]
[ 224323-51-7 ]

Reference： [1]Patent: WO2011/137222,2011,A1

16
[ 350-31-2 ]
[ 93246-53-8 ]

Reference： [1]Patent: WO2011/137222,2011,A1

17
[ 350-31-2 ]
(5S)-(N)-[[(3-fluoro-4-(4-morpholinyl)phenyl)-2-oxo-5-oxazolidinyl]methyl]amine hydrochloride [ No CAS ]

Reference： [1]Patent: WO2011/137222,2011,A1
[2]Patent: WO2011/137222,2011,A1

18
[ 350-31-2 ]
[ 1330034-71-3 ]

Reference： [1]Patent: WO2011/137222,2011,A1

19
[ 350-31-2 ]
[ 1345879-82-4 ]

Reference： [1]Patent: WO2011/137222,2011,A1

20
[ 350-31-2 ]
C₁₄H₁₆BrFN₂O₃ [ No CAS ]
[ 1345879-89-1 ]

Reference： [1]Patent: WO2011/137222,2011,A1

21
[ 350-31-2 ]
[ 1345879-91-5 ]

Reference： [1]Patent: WO2011/137222,2011,A1

22
[ 74115-12-1 ]
[ 350-31-2 ]
[ 315226-53-0 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 25 - 70℃;	General procedure: A 4-halonitrobenzene (1.0 equiv), a hydroxyarene, and Cs2CO3 (1.1 equiv) were combined in DMF and the resulting heterogeneous mixture was stirred vigorously at 25-70 C until all 4-halonitrobenzene was consumed (2-24 h). The reaction mixture was diluted with H2O and was adjusted to pH 5 with 2 N HCl (aq). The solution was extracted three times with EtOAc, and the organic layers were combined, washed once with brine solution, dried over MgSO4, filtered and concentrated in vacuo to furnish the desired diaryl ether that was used directly without further purification.

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 979 - 992

23
[ 350-31-2 ]
[ 315226-55-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 979 - 992

24
[ 350-31-2 ]
[ 315220-73-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 979 - 992

25
[ 350-31-2 ]
3-fluoro-4-(trimethylsilyl)aniline [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1
[2]Patent: EP3018123,2016,A1
[3]Patent: TW2016/2105,2016,A

26
[ 350-31-2 ]
tert-butyl 1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]

Reference： [1]Patent: TW2016/2105,2016,A
[2]Patent: WO2016/2968,2016,A1

27
[ 350-31-2 ]
tert-butyl (R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]
tert-butyl (S)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]

Reference： [1]Patent: TW2016/2105,2016,A
[2]Patent: WO2016/2968,2016,A1

28
[ 350-31-2 ]
(R)-N-(3-fluoro-4-(trimethylsilyl)phenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide [ No CAS ]

Reference： [1]Patent: TW2016/2105,2016,A
[2]Patent: WO2016/2968,2016,A1

29
[ 350-31-2 ]
tert-butyl 2-(cis-3-((R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclobutyl)acetate [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1

30
[ 350-31-2 ]
tert-butyl 2-(trans-3-((R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclobutyl)acetate [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1

31
[ 350-31-2 ]
cis-3-(((1R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl)cyclobutanecarboxylic acid [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1

32
[ 350-31-2 ]
(cis-3-(((1R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl)cyclobutyl)acetic acid [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1

33
[ 350-31-2 ]
(trans-3-(((1R)-1-((3-fluoro-4-(trimethylsilyl)phenyl)carbamoyl)-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl)cyclobutyl)acetic acid [ No CAS ]

Reference： [1]Patent: WO2016/2968,2016,A1

34
[ 1450-14-2 ]
[ 350-31-2 ]
(2-fluoro-4-nitrophenyl)trimethylsilane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); In 5,5-dimethyl-1,3-cyclohexadiene; at 200℃; for 1.0h;Microwave irradiation;	(Step 1)A solution of l-chloro-2-fluoro-4-nitrobenzene (2.63 g, 15 mmcl), HMDS (8.12 g, 55.50 mrnol) and Pd(PPh3)4 (0.433 g,0.38 mmcl) in xylene (6.5 mL) was stirred at 200C for 1 hr under microwave irradiation. To the reaction mixture was added ethyl acetate (about 150 mL), and the insoluble substance was removed by filtration. The filtrate was concentrated under reduced pressure, and the obtained residue was purified by NH25 silica gel column chromatography (solvent gradient; 2->5% ethylacetate/hexane) to give (2-fluoro-4- nitrophenyl)trimethylsilane (3.22 g, 15.10 mmcl, 101%) a yellow oil.?HNMR(300MHz,CDC13) :50.36(9H,d,Jl.1Hz),7.57(lH,dd,J=8.1,5.5Hz),7? 82 (1H,dd,J8.l,2.1Hz) , 7. 99 (1H,dd,J=8.1,2.lHz)

Reference： [1]Patent: WO2016/2968,2016,A1 .Location in patent: Paragraph 0442

35
[ 350-31-2 ]
(3S)-N-(1-(4,4-difluorocyclohexyl)-2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-2-oxoethyl)-5-oxopyrrolidine-3-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

36
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

37
[ 350-31-2 ]
N-((1R)-2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

38
[ 350-31-2 ]
2-(diallylamino)-N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-methoxyphenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

39
[ 350-31-2 ]
2-amino-N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-methoxyphenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

40
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-5-oxopyrrolidine-3-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

41
[ 350-31-2 ]
4-nitrophenyl (2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)carbamate [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

42
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxypyrrolidine-1-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

43
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxyazetidine-1-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

44
[ 350-31-2 ]
2-(allyl(methyl)amino)-N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

45
[ 350-31-2 ]
N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)-2-(methylamino)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

46
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

47
[ 350-31-2 ]
2-(diallylamino)-N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

48
[ 350-31-2 ]
2-amino-N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

49
[ 350-31-2 ]
4-nitrophenyl (2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)carbamate [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

50
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-3-hydroxypyrrolidine-1-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

51
[ 350-31-2 ]
N-(2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-3-hydroxyazetidine-1-carboxamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

52
[ 350-31-2 ]
N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)-2-(((5-methyl-1,3,4-oxadiazol-2-yl)acetyl)amino)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

53
[ 350-31-2 ]
N-(3-fluoro-4-(trimethylsilyl)phenyl)-2-(4-(methoxymethyl)phenyl)-2-(((6-oxopyrimidin-1(6H)-yl)acetyl)amino)acetamide [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

54
[ 350-31-2 ]
allyl (2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)carbamate [ No CAS ]

Reference： [1]Patent: EP3018123,2016,A1

55
[ 350-31-2 ]
allyl ((1R)-2-((3-fluoro-4-(trimethylsilyl)phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)carbamate [ No CAS ]