2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase ID: 18357
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(CC(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-7-3-4-9(13-2)8(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: GHVGGBAEPWMNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC Traditional name: (2-methoxy-5-methylphenyl)acetic acid
• Synonyms: (2-Methoxy-5-methyl-phenyl)-acetic acid; (2-methoxy-5-methylphenyl)acetic acid; 2-Methoxy-5-Methylphenylacetic acid

Database IDs

• CAS Number: 58506-24-4
• MDL Number: MFCD06653293
• PubChem SID: 160981664
• PubChem CID: 232537

CALCULATED PROPERTIES

• Acid pKa: 4.2617707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70633525
• LogD (pH = 7.4): -1.0237474
• Log P: 1.9667442
• Molar Refractivity: 48.87 cm^3
• Polarizability: 18.810932 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.832

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%