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

• ChemBase ID: 241329
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(c1cc(CC(=O)O)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: DLWWJGQWXNOQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18459189
• PubChem SID: 164297239
• PubChem CID: 13816152

CALCULATED PROPERTIES

• Acid pKa: 3.7390935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1465648
• LogD (pH = 7.4): -1.6748272
• Log P: 1.6144711
• Molar Refractivity: 49.3909 cm^3
• Polarizability: 18.988777 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%