methyl 3-(4-cyanophenyl)prop-2-enoate

• ChemBase ID: 297569
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: COC(=O)/C=C/c1ccc(cc1)C#N
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)C#N
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,1H3
• InChIKey: CDZMIJFSAZPYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-cyanophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-cyanophenyl)prop-2-enoate
• Synonyms: 4-Cyanocinnamic acid methyl ester; Methyl 3-(4-cyanophenyl)acrylate; Methyl 4-cyanocinnamate; 4-氰基肉桂酸甲酯

Database IDs

• CAS Number: 52116-83-3
• MDL Number: MFCD00157182
• PubChem SID: 180683100
• PubChem CID: 11106082

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: 20.116402 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-125°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%