alpha-Cyanobenzeneacetic acid

HCID 26403
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Basic information

CAS
14025-79-7
Standard SMILES
N#CC(C(=O)O)c1ccccc1
InChIKey
DKFPBXQCCCIWLC-UHFFFAOYSA-N
Molecular formula
C9H7NO2
Average molar mass
161.16 g/mol

Names & identifiers

Preferred name
alpha-Cyanobenzeneacetic acid
IUPAC
2-cyano-2-phenylacetic acid
English name
2-Cyano-2-phenylacetic acid
Molecular formula
C9H7NO2
Molecular weight
161.16

Names & synonyms

14025-79-7alpha-Cyanobenzeneacetic acidRefChem:10764602-Cyano-2-phenylacetic acidPhenylcyanoacetic acidBenzeneacetic acid, alpha-cyano-MFCD01672079Cyanophenylacetic acidAcetic acid, cyanophenyl-BRN 2047564ACETIC ACID, 2-CYANO-2-PHENYL-cyano(phenyl)acetic acid
Show more names
Benzeneacetic acid, a-cyano-Benzeneacetic acid, α-cyano-
|A-Cyanobenzeneacetic acidalpha-cyanophenylacetic acidalpha-cyano-phenylacetic acid2-cyano-2-phenyl-acetic acidSCHEMBL1019171SCHEMBL6960576DKFPBXQCCCIWLC-UHFFFAOYSA-NAC8944

Database identifiers

CAS
14025-79-7
PubChem CID
26403
Nikkaji
J54.192C

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
61.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
12

Physicochemical properties

Melting point
74 °C · 74 °C
Boiling point
309.9 · 309.9±30.0 °C(Predicted)
Density
1.263 · 1.263±0.06 g/cm3(Predicted)
pka
1.98 · 1.98±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers5 total

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]

Related reactions

10 records
New reaction record

Compound notes

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