(2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid

• ChemBase ID: 231529
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C(=O)(c1ccc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+
• InChIKey: PVHMYONDAPXJSB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid
• Synonyms: 4-(2-Carboxy-vinyl)-benzoic acid methyl ester

Database IDs

• CAS Number: 19473-96-2
• MDL Number: MFCD03002800
• PubChem SID: 164287439
• PubChem CID: 1472795

CALCULATED PROPERTIES

• Acid pKa: 3.537893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18434706
• LogD (pH = 7.4): -1.2241557
• Log P: 2.1395633
• Molar Refractivity: 55.0852 cm^3
• Polarizability: 20.641783 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.208

Product Information

• Purity: 95%