Ethyl 2-cyano-3-phenylpropanoate

HCID 228103

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Basic information

CAS: 6731-58-4
Standard SMILES: CCOC(=O)C(C#N)Cc1ccccc1
InChIKey: SYKQOFCBFHMCJV-UHFFFAOYSA-N
Molecular formula: C12H13NO2
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.09462866

Names & identifiers

Preferred name: Ethyl 2-cyano-3-phenylpropanoate
IUPAC: ethyl 2-cyano-3-phenylpropanoate
English name: ethyl 2-cyano-3-phenyl-propanoate
Molecular formula: C12H13NO2
Molecular weight: 203.24

Names & synonyms

ethyl 2-cyano-3-phenylpropanoateDTXSID40281199RefChem:594341DTXCID90232353849-895-76731-58-4MFCD00067883NSC20717ethyl benzylcyanoacetate2-cyano-3-phenylpropionic acid ethyl esteralpha-cyanobenzenepropanoic acid ethyl esterSCHEMBL7391243

Show more names

ETHYL 2-CYANO-3-PHENYLPROPIONATEethyl 2-cyano-3-phenyl-propanoateBenzenepropanoic acid, α-cyano-, ethyl ester

SYKQOFCBFHMCJV-UHFFFAOYSA-Nethyl 2-cyano-3-phenylpro-panoatebenzyl-cyanoacetic acid ethyl esterNSC-20717AKOS017445778Ethyl 2-carbonitril-3-phenylpropanoateAS-60999SY023619

Database identifiers

CAS: 6731-58-4
PubChem CID: 228103
DTXSID: DTXSID40281199
EC Number: 849-895-7
Nikkaji: J1.449.217H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 248

Physicochemical properties

Boiling point: 165 · 165-173 °C(Press: 15 Torr)
Density: 1.095 · 1.095±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312 (100%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.