Ethyl 3-cyano-3-phenylpyruvate

HCID 22845CAS 6362-63-6

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
Molecular formula: C12H11NO3
Average molar mass: 217.22 g/mol
Monoisotopic mass: 217.07389321

Names & identifiers

Preferred name: Ethyl 3-cyano-3-phenylpyruvate
IUPAC: ethyl 3-cyano-2-oxo-3-phenylpropanoate
English name: ETHYL-3-CYANO-3-PHENYLPYRUVATE 97
Molecular formula: C12H11NO3
Molecular weight: 217.22

Names & synonyms

Ethyl 3-cyano-3-phenylpyruvateRefChem:594931228-844-76362-63-6Ethyl 3-cyano-2-oxo-3-phenylpropanoateEthyl phenylcyanopyruvateAI3-15927Cyanophenylpyruvic acid ethyl esterEthyl cyanophenylpyruvateETHYL-3-CYANO-3-PHENYLPYRUVATE 97MFCD00019801PYRUVIC ACID, CYANOPHENYL-, ETHYL ESTER

Show more names

cyanophenyl-pyruvicaciethylestercyanophenylpyruvicacidethylesterETHYL-3-CYANO-3-PHENYLPYRUVATE 973-(1-cyano-1-cyclohexa-2,4-dienyl)-2-oxopentanoate

Ethyl .alpha.-cyanophenylpyruvateethyl 3-cyano-2-oxo-3-phenyl-propanoateF0835-0038WLN: NCR X1V1UNO2Ethyl3-cyano-3-phenylpyruvateorb1698627SCHEMBL7358766Benzenepropanoic acid, beta-cyano-alpha-oxo-, ethyl ester

Database identifiers

CAS: 6362-63-6
PubChem CID: 22845
DTXSID: DTXSID201289332
EC Number: 228-844-7
Nikkaji: J49.679K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 309

Physicochemical properties

Melting point: 124 · 124-128 °C (lit.)
form: solid
InChI: 1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1
CAS DataBase Reference: 6362 · 6362-63-6
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312a-P330-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
RTECS: 875000 · UZ0875000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.