ethyl (2Z)-2-cyano-3-phenylprop-2-enoate

• ChemBase ID: 149192
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: CCOC(=O)/C(=C\c1ccccc1)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\c1ccccc1)/C#N
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3/b11-8-
• InChIKey: KCDAMWRCUXGACP-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-phenylprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-phenylprop-2-enoate
• Synonyms: Ethyl trans-α-cyanocinnamate; 反式-α-氰基肉桂酸乙酯

Database IDs

• CAS Number: 2169-69-9
• MDL Number: MFCD00009137
• PubChem SID: 24856194; 162243360
• PubChem CID: 5354392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6839802
• LogD (pH = 7.4): 2.6839802
• Log P: 2.6839802
• Molar Refractivity: 57.6312 cm^3
• Polarizability: 21.810587 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.)
• Boiling Point: 188 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5CH=C(CN)CO2C2H5

DETAILS

Sigma Aldrich - 272736

Packaging
5 g in glass bottle