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2-Cyanocinnamic acid

CAT: 0926-FC66231-03Size: 2000 mgDry Ice: NoHazardous: No
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CAT#:0926-FC66231-03Size:2000 mg
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CAS Number
61147-65-7
Synonyms
3- (2-cyanophenyl) prop-2-enoic acid
Smiles
C1=CC=C (C (=C1) /C=C/C (=O) O) C#N
Molecular Formula
C10H7NO2
Molecular Weight
173.17 g/mol
Controlled
No

Chemical Information

2-Cyanocinnamic acid

2-cyanocinnamic acid is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.

CAS Number61147-65-7
PubChem CID785072
IUPAC Name(E)-3-(2-cyanophenyl)prop-2-enoic acid
Molecular FormulaC10H7NO2
Molecular Weight173.17
XLogP1.6
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity261
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)C#N
InChI
InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+
InChIKey
HQVOPXGNHGTKOD-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 2-Cyanocinnamic acid
CAS: 61147-65-7
CID: 785072
Formula: C10H7NO2
MW: 173.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight173.17
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass173.047678466
Monoisotopic Mass173.047678466
Topological Polar Surface Area61.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity261
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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