(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 301980
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COc1ccc(cc1)/C=C(\C#N)/C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(/C(=O)O)\C#N
• InChI: InChI=1S/C11H9NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6+
• InChIKey: KMHNRJDDHTZZDZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
• Synonyms: 4-Methoxybenzylidenecyanoacetic acid; alpha-Cyano-4-methoxycinnamic acid; α-氰基-4-甲氧基肉桂酸

Database IDs

• CAS Number: 1519-55-7
• MDL Number: MFCD00051722
• Beilstein Number: 2110241

CALCULATED PROPERTIES

• Acid pKa: 2.3187895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2303106
• LogD (pH = 7.4): -1.7271745
• Log P: 1.7902737
• Molar Refractivity: 54.5767 cm^3
• Polarizability: 20.415545 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 228°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98+%