3-Bromobenzothiophene - CAS 7342-82-7

Catalog:	BB034843
Product Name:	3-Bromobenzothiophene
CAS:	7342-82-7
Synonyms:	3-bromo-1-benzothiophene; 3-bromo-1-benzothiophene

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-1-benzothiophene
Description:	3-Bromobenzothiophene (CAS# 7342-82-7) is a useful research chemical.
Molecular Weight:	213.09
Molecular Formula:	C8H5BrS
Canonical SMILES:	C1=CC=C2C(=C1)C(=CS2)Br
InChI:	InChI=1S/C8H5BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
InChI Key:	SRWDQSRTOOMPMO-UHFFFAOYSA-N
Boiling Point:	269 °C
Purity:	> 96.0 % (GC)
Density:	1.629 g/cm³
Appearance:	Light yellow to brown clear liquid
Storage:	Keep in dark place. Sealed in dry. Room temperature.
MDL:	MFCD00023009
LogP:	3.66380
Refractive Index:	1.67

Publication Number	Title	Priority Date
CN-113121560-A	Benzothienobenzo five-membered heterocyclic material and preparation method and application thereof	20210329
CN-112574242-A	Preparation method of benzo-heterocycle-3-boric acid	20201210
CN-112331922-A	Electrolyte and lithium ion battery comprising same	20201124
WO-2021206488-A1	Novel anthracene compound and organic light-emitting element comprising same	20200409
CN-111303149-A	Benzo five-membered fused heterocycle organic compound and application thereof	20200331

PMID	Publication Date	Title	Journal
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	H302+H312+H332 (16.67%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.92953
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	211.92953
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8