2-Thiophenecarbonitrile - CAS 1003-31-2

Catalog:	BB000178
Product Name:	2-Thiophenecarbonitrile
CAS:	1003-31-2
Synonyms:	thiophene-2-carbonitrile

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Computed Properties

IUPAC Name:	thiophene-2-carbonitrile
Description:	2-Thiophenecarbonitrile (CAS# 1003-31-2) is a reactant in the synthesis of 4-substituted methoxybenzoyl-aryl-thiazole as a novel anticancer agents.
Molecular Weight:	109.15
Molecular Formula:	C5H3NS
Canonical SMILES:	C1=CSC(=C1)C#N
InChI:	InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
InChI Key:	CUPOOAWTRIURFT-UHFFFAOYSA-N
Boiling Point:	192 °C
Purity:	95 %
Density:	1.172 g/cm³
Appearance:	Clear yellow brown liquid.
Storage:	Flammables area
MDL:	MFCD00005416
LogP:	1.61978

Publication Number	Title	Priority Date
CN-113461660-A	2,4, 6-trisubstituted-1, 3, 5-s-triazine compound, preparation and application thereof	20210611
CN-112909336-A	Lithium ion battery electrolyte and lithium ion battery containing same	20210106
CN-112679504-A	Amphiphilic conjugated oligomer, preparation thereof and drug-loaded nanoparticles prepared by self-assembly of amphiphilic conjugated oligomer	20201224
CN-112538078-A	Polycyclic compound for inhibiting DHX33 helicase	20201223
CN-112495362-A	Catalyst suitable for preparing nitrile by intramolecular dehydration of primary amide compound and preparation method and application thereof	20201221

PMID	Publication Date	Title	Journal
21898622	20111010	In search of oligo(2-thienyl)-substituted pyridine derivatives: a modular approach to di-, tri- and tetra(2-thienyl)pyridines	Chemistry (Weinheim an der Bergstrasse, Germany)
20704269	20100908	Competitive carbon-sulfur vs carbon-carbon bond activation of 2-cyanothiophene with [Ni(dippe)H]2	Journal of the American Chemical Society
19408279	20100115	A computational study of photochemical isomerization reactions of thiophenes	Journal of computational chemistry
21581910	20090114	2-(2-Thien-yl)-4,5-dihydro-1H-imidazole	Acta crystallographica. Section E, Structure reports online
18447341	20080602	Understanding selectivity in the oxidative addition of the carbon-sulfur bonds of 2-cyanothiophene to Pt(0)	Inorganic chemistry

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Related Functional Groups

Thiophenes

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[113387-75-0]
Methyl 3-hydroxy-5-(1H-pyrazol-1-yl)thiophene-2-carboxylate
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[13669-10-8]
Ethyl (2-thenoyl)acetate
[4815-36-5]
Ethyl 2-amino-4-phenylthiophene-3-carboxylate

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GHS Hazard Statement:	H226 (91.84%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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