3-Bromobenzothiophene 1,1-Dioxide - CAS 16957-97-4

Catalog:	BB012561
Product Name:	3-Bromobenzothiophene 1,1-Dioxide
CAS:	16957-97-4
Synonyms:	3-bromo-1-benzothiophene 1,1-dioxide; 3-bromo-1-benzothiophene 1,1-dioxide

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromo-1-benzothiophene 1,1-dioxide
Description:	3-Bromobenzothiophene 1,1-Dioxide (CAS# 16957-97-4) is a useful research chemical.
Molecular Weight:	245.09
Molecular Formula:	C8H5BrO2S
Canonical SMILES:	C1=CC=C2C(=C1)C(=CS2(=O)=O)Br
InChI:	InChI=1S/C8H5BrO2S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5H
InChI Key:	BWCBGYFBSVPRLL-UHFFFAOYSA-N
Boiling Point:	403.9 °C at 760 mmHg
Density:	1.874 g/cm³
LogP:	3.24800

Publication Number	Title	Priority Date
CN-106103436-A	Organic semiconductor compound	20140317
EP-3119776-B1	Organic semiconducting compounds	20140317
JP-2017512855-A	Organic semiconductor compounds	20140317
KR-20160124913-A	Organic semiconducting compounds	20140317
TW-201538508-A	Organic semiconductive compound	20140317

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Related Functional Groups

Benzofuran/Benzothiophene

[4506-71-2]
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
[34761-09-6]
Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
[28418-88-4]
3-Iodophthalic anhydride
[33975-30-3]
4-(Nonyloxycarbonyl)-1,2-benzenedicarboxylic anhydride
[351980-88-6]
Methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[77084-15-2]
2-Phenyl-1-benzofuran-5-amine

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	312
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.91936
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	243.91936
Rotatable Bond Count:	0
Topological Polar Surface Area:	42.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7