2-cyanoacetic acid

CAT: 1266-JH912945Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

372-09-8

Chemical Information

Cyanoacetic acid

Cyanoacetic acid is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It is functionally related to an acetic acid.

CAS Number	372-09-8
PubChem CID	9740
IUPAC Name	2-cyanoacetic acid
Molecular Formula	C3H3NO2
Molecular Weight	85.06
XLogP	-0.8
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	98

SMILES

C(C#N)C(=O)O

InChI

InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

InChIKey

MLIREBYILWEBDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 372-09-8

CID: 9740

Formula: C3H3NO2

MW: 85.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	85.06
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	85.016378338
Monoisotopic Mass	85.016378338
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	98.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
TRC-C987485-10G	Cyanoacetic Acid
RG-P022576-01	2-Chloro-2-Cyanoacetic Acid
TRC-C987482-250MG	Cyanoacetic Acid-13C2
TRC-C987486-25MG	Cyanoacetic Acid-13C3
1032340 500	Cyanoacetic Acid for Synthesis
sc-294112A	Cyanoacetic acid-OSu
236981	Cyanoacetic acid 99+%
C27980-01	Cyanoacetic acid 99%
TRC-C987296-500MG	Cyanoacetic Acid-(Cyano-13C)
90500250	Cyanoacetic Acid 96% For Synthesis