[ CAS No. 80866-77-9 ] {[proInfo.proName]}

Name: 80866-77-9|2-Chloro-6-nitroanisole|97%
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SKU: A129795
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Quality Control of [ 80866-77-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 80866-77-9 ]

SDS Specification

Alternatived Products of [ 80866-77-9 ]

Product Details of [ 80866-77-9 ]

CAS No. :	80866-77-9	MDL No. :	MFCD00065066
Formula :	C₇H₆ClNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSBUQNLLSANFDL-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	548512
Synonyms :

Calculated chemistry of [ 80866-77-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.77
TPSA :	55.05 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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.122 mg/ml ; 0.000649 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0229 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.561 mg/ml ; 0.00299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 80866-77-9 ]

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

Application In Synthesis of [ 80866-77-9 ]

* 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 [ 80866-77-9 ]
Downstream synthetic route of [ 80866-77-9 ]

[ 80866-77-9 ] Synthesis Path-Upstream 1~12

1
[ 766-51-8 ]
[ 4920-79-0 ]
[ 80866-77-9 ]

Reference： [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1787,1790

2
[ 3209-22-1 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With diisopropylamine In methanol at 60℃; for 5 h;	To the four-necked flask were added 2,3-dichloronitrobenzene 488 (0.2511101), methanol 1928, diisopropylamine25g (0.25mol), heated to 60 ° C, dropping 28percent NaOCH 396. 4g (0.5mol), the insulation for etherification reaction 5h after sampling in the control. Remove the solvent, add water, 200g slurry washing solids, filter out the solid, add water to wash the filter cake, vacuum drying, in compound Π41.46g, etherification reaction yield 85percent, purity 95percent. 39.9 g of compound II was weighed into a 500 mL autoclave, and then 0.4 g of 1percent platinum carbon was added, 120 g of methanol was added and the temperature was raised to 40 ° C and the pressure was 0.4 MPa. Time 18h, sampling control. After filtering off the catalyst, methanol was removed and 3-chloroanisidine 32 was precipitated. The yield was 96percent, purity> 93percent, and the total yield was 81.6percent.

Reference： [1] Patent: CN103787846, 2016, B, . Location in patent: Paragraph 0042; 0043
[2] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 17,25

3
[ 74-83-9 ]
[ 603-86-1 ]
[ 80866-77-9 ]

Reference： [1] Patent: CN107915677, 2018, A, . Location in patent: Paragraph 0013; 0014

4
[ 603-86-1 ]
[ 77-78-1 ]
[ 80866-77-9 ]

Reference： [1] Journal of the Chemical Society, 1930, p. 2166,2168
[2] Journal of the American Chemical Society, 1934, vol. 56, p. 1787,1790
[3] Journal of the Chemical Society, 1927, p. 1692

5
[ 766-51-8 ]
[ 4920-79-0 ]
[ 80866-77-9 ]

Reference： [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1787,1790

6
[ 602-03-9 ]
[ 80866-77-9 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 17,25
[2] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 50,55

7
[ 95-57-8 ]
[ 80866-77-9 ]

Reference： [1] Journal of the Chemical Society, 1927, p. 1692

8
[ 95-51-2 ]
[ 80866-77-9 ]

Reference： [1] Patent: CN107915677, 2018, A,

9
[ 602-02-8 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 50,55

10
[ 67-56-1 ]
[ 3209-22-1 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 17,25

11
[ 67-56-1 ]
[ 602-02-8 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1916, vol. 35, p. 50,55

12
[ 80866-77-9 ]
[ 51114-68-2 ]

Reference： [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1268
[2] Patent: CN103787846, 2016, B, . Location in patent: Paragraph 0042; 0043

[ 80866-77-9 ] Synthesis Path-Downstream 1~23

1
[ 67-56-1 ]
[ 3209-22-1 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 17,25

2
[ 67-56-1 ]
[ 602-02-8 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 50,55

3
[ 766-51-8 ]
[ 4920-79-0 ]
[ 80866-77-9 ]

Reference： [1]Journal of the American Chemical Society,1934,vol. 56,p. 1787,1790

4
[ 3209-22-1 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With diisopropylamine; In methanol; at 60℃; for 5h;	To the four-necked flask were added 2,3-dichloronitrobenzene 488 (0.2511101), methanol 1928, diisopropylamine25g (0.25mol), heated to 60 C, dropping 28% NaOCH 396. 4g (0.5mol), the insulation for etherification reaction 5h after sampling in the control. Remove the solvent, add water, 200g slurry washing solids, filter out the solid, add water to wash the filter cake, vacuum drying, in compound Pi41.46g, etherification reaction yield 85%, purity 95%. 39.9 g of compound II was weighed into a 500 mL autoclave, and then 0.4 g of 1% platinum carbon was added, 120 g of methanol was added and the temperature was raised to 40 C and the pressure was 0.4 MPa. Time 18h, sampling control. After filtering off the catalyst, methanol was removed and 3-chloroanisidine 32 was precipitated. The yield was 96%, purity> 93%, and the total yield was 81.6%.

Reference： [1]Patent: CN103787846,2016,B .Location in patent: Paragraph 0042; 0043
[2]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 17,25

5
[ 80866-77-9 ]
[ 51114-68-2 ]

Yield	Reaction Conditions	Operation in experiment
	With 1% platinum on charcoal; hydrogen; In toluene; at 40℃; under 3375.34 Torr; for 18h;Autoclave;	To the four-necked flask were added 2,3-dichloronitrobenzene 488 (0.2511101), methanol 1928, diisopropylamine25g (0.25mol), heated to 60 C, dropping 28% NaOCH 396. 4g (0.5mol), the insulation for etherification reaction 5h after sampling in the control. Remove the solvent, add water, 200g slurry washing solids, filter out the solid, add water to wash the filter cake, vacuum drying, in compound Pi41.46g, etherification reaction yield 85%, purity 95%. 39.9 g of compound II was weighed into a 500 mL autoclave, and then 0.4 g of 1% platinum carbon was added, 120 g of methanol was added and the temperature was raised to 40 C and the pressure was 0.4 MPa. Time 18h, sampling control. After filtering off the catalyst, methanol was removed and 3-chloroanisidine 32 was precipitated. The yield was 96%, purity> 93%, and the total yield was 81.6%.

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 1268
[2]Patent: CN103787846,2016,B .Location in patent: Paragraph 0042; 0043

6
[ 80866-77-9 ]
<i>N</i>,<i>N</i>'-bis-(3-chloro-2-methoxy-phenyl)-hydrazine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 5905,5907

7
[ 602-02-8 ]
[ 124-41-4 ]
[ 80866-77-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 50,55

8
[ 80866-77-9 ]
[ 82-45-1 ]
1-(2-methoxy-3-nitro-anilino)-anthraquinone [ No CAS ]

Reference： [1]Patent: DE889595,1953,

9
[ 603-86-1 ]
[ 77-78-1 ]
[ 80866-77-9 ]

Reference： [1]Journal of the Chemical Society,1930,p. 2166,2168
[2]Journal of the Chemical Society,1927,p. 1692

10
[ 80866-77-9 ]
[ 110156-38-2 ]

Reference： [1]Journal of the American Chemical Society,1953,vol. 75,p. 5905,5907

11
[ 95-57-8 ]
[ 80866-77-9 ]

Reference： [1]Journal of the Chemical Society,1927,p. 1692

12
[ 602-03-9 ]
[ 80866-77-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 17,25
[2]Recueil des Travaux Chimiques des Pays-Bas,1916,vol. 35,p. 50,55

13
[ 80866-77-9 ]
[ 143359-97-1 ]

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 1268

14
[ 80866-77-9 ]
[ 106120-04-1 ]
C₁₃H₁₀BrNO₅ [ No CAS ]

Reference： [1]Asian Journal of Chemistry,2013,vol. 25,p. 8574 - 8578

15
[ 80866-77-9 ]
[ 87199-15-3 ]
(2'-methoxy-3'-nitrobiphenyl-3-yl)methanol [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2015,vol. 2015,p. 3558 - 3567

16
[ 74-83-9 ]
[ 603-86-1 ]
[ 80866-77-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium sulfate;	(C) 2-Chloroaniline (7) (13.8 g), 150 ml of sulfuric acid, and 200 ml of sodium nitrite are mixed and reacted to form a diazonium salt (8) (12.76 g), and the diazonium salt (8) is heated to undergo hydrolysis reaction. Generates 2-chlorophenol (9), 2-chlorophenol (9)Nitrification occurs to produce 2-chloro-nitrophenol (10); 2-Chloro-nitrophenol (10) is methylated to protect the phenolic hydroxyl group, followed by coupling reaction with 4-bromophenylboronic acid to remove methyl groups.After adding hydrogen to reduce the reaction to give 2-hydroxy-3-nitrobiphenyl-4-carboxylic acid(13)(11.2g);

Reference： [1]Patent: CN107915677,2018,A .Location in patent: Paragraph 0013; 0014

17
[ 95-51-2 ]
[ 80866-77-9 ]

Reference： [1]Patent: CN107915677,2018,A

18
[ 80866-77-9 ]
6-chloro-7-methoxy-1H-indole-3-sulfonyl chloride [ No CAS ]