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

• ChemBase ID: 40926
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c(ccc(c1)/C=C(/C(=O)O)\C#N)C
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)C)/C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b10-6+
• InChIKey: VSMAAVBAABUVMQ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(4-methylphenyl)acrylic acid

Database IDs

• CAS Number: 20374-48-5
• MDL Number: MFCD01313927
• PubChem SID: 162045689
• PubChem CID: 1558661

CALCULATED PROPERTIES

• Acid pKa: 2.690907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27271402
• LogD (pH = 7.4): -1.0403011
• Log P: 2.4613662
• Molar Refractivity: 53.1547 cm^3
• Polarizability: 19.641285 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 202 °C; 199-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%