1-Cyano-1-cyclopropanecarboxylic acid - CAS 6914-79-0

Name: 1-Cyano-1-cyclopropanecarboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB033708
Product Name:	1-Cyano-1-cyclopropanecarboxylic acid
CAS:	6914-79-0
Synonyms:	1-cyanocyclopropane-1-carboxylic acid

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Computed Properties

IUPAC Name:	1-cyanocyclopropane-1-carboxylic acid
Description:	1-Cyano-1-cyclopropanecarboxylic acid (CAS# 6914-79-0) is a useful research chemical.
Molecular Weight:	111.10
Molecular Formula:	C5H5NO2
Canonical SMILES:	C1CC1(C#N)C(=O)O
InChI:	InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChI Key:	KSJJMSKNZVXAND-UHFFFAOYSA-N
Boiling Point:	142 °C
Melting Point:	139-146 °C
Purity:	95 %
Appearance:	White to light brown crystalline powder
MDL:	MFCD00190651
LogP:	0.37478

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[17746-05-3]C11H21ClO
Undecanoyl chloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21220428	20110325	Selective orthosteric free fatty acid receptor 2 (FFA2) agonists: identification of the structural and chemical requirements for selective activation of FFA2 versus FFA3	The Journal of biological chemistry
19405468	20090527	TfNH2 as achiral hydrogen-bond donor additive to enhance the selectivity of a transition metal catalyzed reaction. Highly enantio- and diastereoselective rhodium-catalyzed cyclopropanation of alkenes using alpha-cyano diazoacetamide	Journal of the American Chemical Society
17512731	20070701	Synthesis, bioactivity, theoretical and molecular docking study of 1-cyano-N-substituted-cyclopropanecarboxamide as ketol-acid reductoisomerase inhibitor	Bioorganic & medicinal chemistry letters

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.032028402
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	111.032028402
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0