2-Thiopheneacetonitrile - CAS 20893-30-5

Catalog:	BB016383
Product Name:	2-Thiopheneacetonitrile
CAS:	20893-30-5
Synonyms:	2-thiophen-2-ylacetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-thiophen-2-ylacetonitrile
Description:	2-Thiopheneacetonitrile (CAS# 20893-30-5) is a useful research chemical.
Molecular Weight:	123.18
Molecular Formula:	C6H5NS
Canonical SMILES:	C1=CSC(=C1)CC#N
InChI:	InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChI Key:	CLSHQIDDCJTHAJ-UHFFFAOYSA-N
Boiling Point:	115-120 °C (22 mmHg)
Melting Point:	-5 °C
Purity:	95 %
Density:	1.157 g/cm³
Appearance:	Clear colourless to slightly brown liquid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00005453
LogP:	1.81418

Publication Number	Title	Priority Date
CN-113214104-A	Method for synthesizing aromatic acetamide	20210416
CN-112225720-A	Production method of thiophene-2-acetyl chloride	20201110
KR-20210099755-A	Thin lithium battery and method for manufacturing thereof	20200205
KR-20210099765-A	Thin lithium battery and method for manufacturing thereof	20200205
KR-20210100022-A	Thin lithium battery and method for manufacturing thereof	20200205

PMID	Publication Date	Title	Journal
17061133	20061201	Purification and characterization of a nitrilase from Aspergillus niger K10	Applied microbiology and biotechnology
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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Related Functional Groups

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GHS Hazard Statement:	H301 (66.67%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P273, P280, P284, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P320, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	113
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	123.01427034
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	123.01427034
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3