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6320-01-0 molecular structure
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3-bromobenzene-1-thiol

ChemBase ID: 8523
Molecular Formular: C6H5BrS
Molecular Mass: 189.0729
Monoisotopic Mass: 187.92953316
SMILES and InChIs

SMILES:
c1(Br)cc(S)ccc1
Canonical SMILES:
Sc1cccc(c1)Br
InChI:
InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey:
HNGQQUDFJDROPY-UHFFFAOYSA-N

Cite this record

CBID:8523 http://www.chembase.cn/molecule-8523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromobenzene-1-thiol
IUPAC Traditional name
3-bromobenzenethiol
Synonyms
3-Bromothiophenol
3-Bromobenzenethiol
3-Bromophenyl mercaptan
3-Bromothiophenol
3-Bromothiophenol 97%
3-bromobenzene-1-thiol
5-BroMothiophen-2-ol
3-Bromobenzenethiol
3-溴苯硫醇
3-溴苯硫酚
CAS Number
6320-01-0
1313392-39-0
EC Number
228-664-9
MDL Number
MFCD00009603
Beilstein Number
1926242
PubChem SID
24855700
24851122
160971830
PubChem CID
80597

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.480048  H Acceptors
H Donor LogD (pH = 5.5) 2.5408003 
LogD (pH = 7.4) 1.5246248  Log P 2.8352056 
Molar Refractivity 41.6906 cm3 Polarizability 16.130135 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)
Boiling Point
119-121°C/21mm expand Show data source
123-124 °C/40 mmHg(lit.) expand Show data source
123-124°C/40mm expand Show data source
Flash Point
105 °C expand Show data source
105°C expand Show data source
105°C(221°F) expand Show data source
221 °F expand Show data source
Density
1.599 expand Show data source
1.832 expand Show data source
1.832 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6324 expand Show data source
n20/D 1.634 expand Show data source
n20/D 1.634(lit.) expand Show data source
Hydrophobicity(logP)
3.538 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Toxic/Stench/Air Sensitive/Keep Cold/Store under Argon expand Show data source
TOXIC, STENCH, CORROSIVE 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
23-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥92.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Linear Formula
BrC6H4SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 259306 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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