(2E)-2-cyano-3-phenylprop-2-enoic acid

• ChemBase ID: 301952
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1ccc(cc1)/C=C(\C#N)/C(=O)O
• Canonical SMILES: N#C/C(=C\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6+
• InChIKey: CDUQMGQIHYISOP-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-phenylprop-2-enoic acid
• IUPAC Traditional name: α-cyanocinnamate
• Synonyms: alpha-Cyanocinnamic acid; α-氰基肉桂酸

Database IDs

• CAS Number: 1011-92-3
• EC Number: 213-788-8
• MDL Number: MFCD00016813
• Beilstein Number: 2329199

CALCULATED PROPERTIES

• Acid pKa: 2.5290167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9175205
• LogD (pH = 7.4): -1.562184
• Log P: 1.9479449
• Molar Refractivity: 48.1135 cm^3
• Polarizability: 17.879663 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 175°C

Safety Information

• RTECS: GD8562500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%