1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE
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1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE
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CAS No:
39552-81-3
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Formula:
C9H11NO2
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Chemical Name:
1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE
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Synonyms:
METHYL P-AMINOPHENYLACETATE;METHYL-(4-AMINOPHENYL)ACETATE;1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE;1-(CHLOROMETHYL)-3,5-BIS(METHYLSULPHONYL)BENZENE;4-Aminophenylacetic acid methyl ester, 4-[(Methoxycarbonyl)methyl]aniline;Benzeneacetic acid, 4-amino-, methyl ester;p-(Methoxycarbonylmethyl)aniline;4-Aminophenylacetic acid methyl ester
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CAS No:
Safety Information
IRRITANT
43-52
36-37
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE Use and Manufacturing
To a solution of 2-(4-aminophenyl)acetic acid (B−1) (10 g, 66.16 mmol) in methanol (50 mL) was added dropwise SOClIntermediate 8a: Methyl 2-(4-aminophenyl)acetate[00251] 4-Aminophenylacetic acid (10.OOg, 66.l6mmol) in MeOH (350mL) was stirred and conc. H2S04 (3.88mL, 72.77mmol) was added dropwise. This was stirred and heated to 50 °C overnight, then allowed to cool to room temperature and concentrated in vacuo. It was then diluted with water, neutralised solid with Na2CO3, then extracted with DCM. The organic layer was dried over Na2SO4 and concentrated to afford methyl 2-(4-aminophenyl)acetate (9.75g, 59.O2mmol, 89percent yield)MS Method 2: RT: 0.60 mi mlz 165.9 [M+H]Methyl-4-aminophenylacetate (3) To 4-aminophenylacetic acid (Aldrich, 5 g, 33 mmol) in 50 mL of anhydrous methanol was added 2.5 mL of concentrated sulfuric acid cautiously. To a solution of 2-(4-aminophenyl)acetic acid (170 mg, 1.1 mmol) in a mixture of THF (4 ml), MeOH (1 ml) and dichloromethane (1 ml) in a 20-mL vial was added dropwise (trimethylsilyl)diazo-methane (1ml, 2N in hexane) at 0C. After the addition was complete, the resulting mixture was stirred at room temperature for lhr. The volatile material was removed under reduced pressure and the residue was purified by chromatography on silica gel using hexane/dichloromethane (2:1) followed by dichloromethane as eluent to give methyl 2-(4-aminophenyl)acetate as an yellowish oil (97 mg, 53percent yield).
Computed Properties
Molecular Weight:165.19
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:165.078978594
Monoisotopic Mass:165.078978594
Topological Polar Surface Area:52.3
Heavy Atom Count:12
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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InquiryUnit Price: $100 /KG EXWCAS No.: 39552-81-3Grade: Pharmaceutical GradeContent: 99%
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1-(CHLOROMETHYL)-3,5-BIS(METHYLSULFONYL)BENZENE
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