(2Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 232363
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: C(=C\c1cc(OC)ccc1)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cccc(c1)OC)/C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-4-2-3-8(6-10)5-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-5-
• InChIKey: IMEFWVUNBYJXKG-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(3-methoxy-phenyl)-acrylic acid

Database IDs

• CAS Number: 126058-00-2
• MDL Number: MFCD01045547
• PubChem SID: 164288273
• PubChem CID: 2459289

CALCULATED PROPERTIES

• Acid pKa: 1.8276424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.503851
• LogD (pH = 7.4): -1.7352784
• Log P: 1.7902737
• Molar Refractivity: 54.5767 cm^3
• Polarizability: 20.416264 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%