methyl 3-(3-cyanophenyl)prop-2-enoate

• ChemBase ID: 297656
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)/C=C/c1cccc(c1)C#N
• Canonical SMILES: COC(=O)/C=C/c1cccc(c1)C#N
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-7H,1H3
• InChIKey: BQJYULBYGRTLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-cyanophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(3-cyanophenyl)prop-2-enoate
• Synonyms: 3-Cyanocinnamic acid methyl ester; Methyl 3-(3-cyanophenyl)acrylate; Methyl 3-cyanocinnamate; 3氰基肉桂酸甲酯

Database IDs

• CAS Number: 52116-81-1
• MDL Number: MFCD08064268
• PubChem SID: 180683187
• PubChem CID: 13415097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.37141
• LogD (pH = 7.4): 2.37141
• Log P: 2.37141
• Molar Refractivity: 53.5506 cm^3
• Polarizability: 20.116577 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A