2-(3-methylphenyl)propanoic acid

• ChemBase ID: 277632
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(C(c1cc(ccc1)C)C)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)C)C
• InChI: InChI=1S/C10H12O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
• InChIKey: ZUWBVWNCAANKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: 2-(3-methylphenyl)propanoic acid
• Synonyms: 2-(3-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036888
• PubChem SID: 164333542
• PubChem CID: 5249709

CALCULATED PROPERTIES

• Acid pKa: 4.710671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8134946
• LogD (pH = 7.4): 0.035800543
• Log P: 2.6674018
• Molar Refractivity: 46.9813 cm^3
• Polarizability: 18.12168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%