4-Bromobenzo[b]thiophene - CAS 5118-13-8

Catalog:	BB027363
Product Name:	4-Bromobenzo[b]thiophene
CAS:	5118-13-8
Synonyms:	4-bromo-1-benzothiophene; 4-bromo-1-benzothiophene

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-1-benzothiophene
Description:	4-Bromobenzo[b]thiophene (CAS# 5118-13-8) is a useful research chemical.
Molecular Weight:	213.09
Molecular Formula:	C8H5BrS
Canonical SMILES:	C1=CC2=C(C=CS2)C(=C1)Br
InChI:	InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
InChI Key:	QPBSEYFVZDMBFW-UHFFFAOYSA-N
Boiling Point:	284.7 °C at 760 mmHg
Density:	1.649 g/cm³
MDL:	MFCD08669544
LogP:	3.66380

Publication Number	Title	Priority Date
CN-111377942-A	Benzo five-membered fused heterocycle organic compound and application thereof	20200331
WO-2021163254-A1	Heterocyclic pad4 inhibitors	20200212
CN-111004211-A	Synthetic method of brexpiprazole intermediate 4-bromobenzo [ b ] thiophene	20191229
CN-111004211-B	Synthetic method of brexpiprazole intermediate 4-bromobenzo [ b ] thiophene	20191229
US-2021147386-A1	Pyrrolidine and piperidine compounds	20191106

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Related Functional Groups

Benzofuran/Benzothiophene

[4506-71-2]
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
[184174-82-1]
Isopropyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
[174186-43-7]
6,7,8,9-Tetrahydrodibenzo[b,d]furan-4-carboxylic acid
[1934854-71-3]
N-Boc-7-aminobenzofuran
[299912-77-9]
6-[(tert-Butyldimethylsilyl)oxy]benzofuran-3(2H)-one
[351980-88-6]
Methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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:	3.6