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3-Bromothioanisole

3-Bromothioanisole structure

CAS No:
33733-73-2
Formula:
C7H7BrS
Chemical Name:
3-Bromothioanisole
Synonyms:
Benzene,1-bromo-3-(methylthio)-;Sulfide,m-bromophenyl methyl;1-Bromo-3-(methylthio)benzene;m-Bromo(methylthio)benzene;m-Bromophenyl methyl sulfide;3-Bromophenyl methyl sulfide;3-Bromothioanisole;m-Bromothioanisole;Methyl m-bromophenyl sulfide;1-Bromo-3-(methylsulfanyl)benzene;3-(Methylthio)bromobenzene;(3-Bromophenyl)(methyl)sulfane
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Pale-Yellow Liquid

3-Bromothioanisole Basic Attributes

Molecular Weight：

203.1

Exact Mass：

203.10

BRN：

2078598

EC Number：

1308068-626-2

DSSTox ID：

DTXSID80187409

HScode：

2930909090

Characteristics

PSA：

25.3

XLogP3：

2.8

Appearance：

Pale-Yellow Liquid

Density：

1.486 g/cm³ @ Temp: 30 °C

Boiling Point：

83-85 °C @ Press: 1 Torr

Flash Point：

>230 °F

Refractive Index：

1.624

Safety Information

Hazard category：

IRRITANT, STENCH

Transport codes：

UN 3334

wgk germany：

hazard class code：

36/37/38

safety instructions：

23-24/25-37-26

Marks：

Hazard note：

Irritant/Stench

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 9 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Bromothioanisole Use and Manufacturing

General procedure: Arylboronic acid (1.0 mmol), dimethyldisulfide (2.0 mmol), DTBP (3.0 mmol) andCH3CN (2.0 mL) were taken in a sealed tube. The reaction mixture was stirred at120 °C for 12 hours in air. After cooling to room temperature, the product was dilutedwith H2O (5 mL) and extracted with EtOAc (4×10 mL). The extracts were combinedand washed by brine (3×10 mL), dried over MgSO4, filtered, and evaporated, andpurified by chromatography on silica gel to obtain the desired products with ethylacetate/hexane (v/v=1:301:100). The products were characterized by their spectraland analytical data and compared with those of the known compounds (Seesupporting information).General procedure: Diaryl disulfide (0.5mmol), DTBP (3.0mmol) and CH

Computed Properties

Molecular Weight:203.10
XLogP3:2.8
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:201.94518
Monoisotopic Mass:201.94518
Topological Polar Surface Area:25.3
Heavy Atom Count:9
Complexity:85
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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