2-Furoylacetonitrile - CAS 31909-58-7

Catalog:	BB021096
Product Name:	2-Furoylacetonitrile
CAS:	31909-58-7
Synonyms:	3-(2-furanyl)-3-oxopropanenitrile; 3-(furan-2-yl)-3-oxopropanenitrile

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Computed Properties

IUPAC Name:	3-(furan-2-yl)-3-oxopropanenitrile
Description:	2-Furoylacetonitrile (CAS# 31909-58-7) is used in the synthesis of compounds that display anti-Trypanosoma cruzi activity. This is primarily for combating Chagas disease.
Molecular Weight:	135.12
Molecular Formula:	C7H5NO2
Canonical SMILES:	C1=COC(=C1)C(=O)CC#N
InChI:	InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
InChI Key:	RZNSHBXVTAHWPP-UHFFFAOYSA-N
Boiling Point:	297.2 °C at 760 mmHg
Density:	1.188 g/cm³
Solubility:	Insoluble in water
Appearance:	Light brown powder
MDL:	MFCD00052210
LogP:	1.37598

Publication Number	Title	Priority Date
CN-113214112-A	Beta-amino acrylate substituted acetonitrile compound and preparation method and application thereof	20210518
CN-112812040-A	Amidine acylhydrazone compound and preparation method thereof	20210106
DE-102019218788-A1	Multi-tonal hair coloring process in three steps	20191203
WO-2021063852-A1	Substituted pyrimidine for the treatment and prophylaxis of hepatitis b virus infection	20190930
US-2019330198-A1	Compounds and uses thereof	20180425

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): 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:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	135.032028402
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	135.032028402
Rotatable Bond Count:	2
Topological Polar Surface Area:	54 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4