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

• ChemBase ID: 245171
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(c1c(CC(=O)O)cccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1CC(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-10(13)8-5-3-2-4-7(8)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: UFUWTDVWSUXJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20638285
• PubChem SID: 164301081
• PubChem CID: 584245

CALCULATED PROPERTIES

• Acid pKa: 3.7422822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14348397
• LogD (pH = 7.4): -1.6734701
• Log P: 1.6144711
• Molar Refractivity: 49.3909 cm^3
• Polarizability: 18.989033 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%