3-Thiophenecarbonitrile - CAS 1641-09-4

Catalog:	BB012075
Product Name:	3-Thiophenecarbonitrile
CAS:	1641-09-4
Synonyms:	thiophene-3-carbonitrile

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Computed Properties

IUPAC Name:	thiophene-3-carbonitrile
Description:	3-Thiophenecarbonitrile (CAS# 1641-09-4) is a useful research chemical.
Molecular Weight:	109.15
Molecular Formula:	C5H3NS
Canonical SMILES:	C1=CSC=C1C#N
InChI:	InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
InChI Key:	GSXCEVHRIVLFJV-UHFFFAOYSA-N
Boiling Point:	82 °C (10 mmHg)
Purity:	> 98.0 % (GC)
Density:	1.2 g/cm³
MDL:	MFCD00151852
LogP:	1.61978

Publication Number	Title	Priority Date
CN-113480534-A	Benzimidazole or azabenzimidazole-6-carboxylic acid compounds and application thereof	20210723
CN-113185492-A	Synthesis and application of novel tetrahydrobenzothiophene-2-urea derivative	20210514
JP-2021093377-A	Method for manufacturing conductive particles	20210304
CN-112661754-A	Polycyclic compound for inhibiting RNA helicase DHX33	20201230
CN-112538078-A	Polycyclic compound for inhibiting DHX33 helicase	20201223

PMID	Publication Date	Title	Journal
22091175	20110801	2-[(1,3-Benzodioxol-5-yl-methyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile	Acta crystallographica. Section E, Structure reports online
15025439	20040324	Polymorph selectivity under nanoscopic confinement	Journal of the American Chemical Society

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GHS Hazard Statement:	H302 (91.11%): Harmful if swallowed [Warning Acute toxicity, oral]
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:	102
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	108.99862027
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	108.99862027
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3