4-Bromothiophene-2-carbonitrile - CAS 18791-99-6

Catalog:	BB014472
Product Name:	4-Bromothiophene-2-carbonitrile
CAS:	18791-99-6
Synonyms:	4-bromo-2-thiophenecarbonitrile; 4-bromothiophene-2-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-bromothiophene-2-carbonitrile
Description:	4-Bromothiophene-2-carbonitrile (CAS# 18791-99-6) is a useful research chemical.
Molecular Weight:	188.05
Molecular Formula:	C5H2BrNS
Canonical SMILES:	C1=C(SC=C1Br)C#N
InChI:	InChI=1S/C5H2BrNS/c6-4-1-5(2-7)8-3-4/h1,3H
InChI Key:	DJYVXBJLHPKUKS-UHFFFAOYSA-N
Density:	1.82 g/cm³
MDL:	MFCD00114951
LogP:	2.38228

Publication Number	Title	Priority Date
WO-2021123237-A1	2-amino-n-(amino-oxo-aryl-lambda6-sulfanylidene)acetamide compounds and their therapeutic use	20191219
US-2020339555-A1	Therapeutic compounds and methods of use thereof	20190425
WO-2019168874-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
US-2021032181-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
WO-2019131582-A1	Nitrogen-containing six-membered ring compound	20171225

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GHS Hazard Statement:	H302+H332 (90.48%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.90913
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.90913
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3