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33733-73-2 molecular structure
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1-bromo-3-(methylsulfanyl)benzene

ChemBase ID: 8508
Molecular Formular: C7H7BrS
Molecular Mass: 203.09948
Monoisotopic Mass: 201.94518322
SMILES and InChIs

SMILES:
c1cc(cc(c1)SC)Br
Canonical SMILES:
CSc1cccc(c1)Br
InChI:
InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey:
NKYFJZAKUPSUSH-UHFFFAOYSA-N

Cite this record

CBID:8508 http://www.chembase.cn/molecule-8508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(methylsulfanyl)benzene
IUPAC Traditional name
1-bromo-3-(methylsulfanyl)benzene
Synonyms
3-Bromophenyl methyl sulphide
1-Bromo-3-(methylsulphanyl)benzene
1-Bromo-3-(methylthio)benzene
3-Bromophenyl methyl sulfide
2-Bromophenyl methyl sulfide
3-Bromothioanisole
3-Bromothioanisole
3-溴硫代苯甲醚
3-溴苯甲硫醚
3-溴茴香硫醚
CAS Number
33733-73-2
MDL Number
MFCD00041395
Beilstein Number
2078598
PubChem SID
24878959
160971815
PubChem CID
2735627

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3702157  LogD (pH = 7.4) 3.3702157 
Log P 3.3702157  Molar Refractivity 46.4397 cm3
Polarizability 17.95087 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale-Yellow Liquid expand Show data source
Boiling Point
124-125 °C/10 mmHg(lit.) expand Show data source
124-125°C/10mm expand Show data source
124-125°C/10mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.51 expand Show data source
1.51 g/mL at 25 °C(lit.) expand Show data source
1.510 expand Show data source
Refractive Index
1.6240 expand Show data source
n20/D 1.628(lit.) expand Show data source
Storage Warning
IRRITANT, STENCH expand Show data source
Irritant/Stench/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4SCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549053 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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