3-[2-(methoxycarbonyl)phenyl]propanoic acid

• ChemBase ID: 244138
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(c1c(CCC(=O)O)cccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1CCC(=O)O
• InChI: InChI=1S/C11H12O4/c1-15-11(14)9-5-3-2-4-8(9)6-7-10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: RRQCXVACIPBWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methoxycarbonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(methoxycarbonyl)phenyl]propanoic acid
• Synonyms: 3-[2-(methoxycarbonyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD15732438
• PubChem SID: 164300048
• PubChem CID: 10398133

CALCULATED PROPERTIES

• Acid pKa: 3.939549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4914404
• LogD (pH = 7.4): -1.1336704
• Log P: 2.0590398
• Molar Refractivity: 53.9919 cm^3
• Polarizability: 20.81945 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%