2-(3-methoxy-4-methylphenyl)acetic acid

• ChemBase ID: 252097
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(CC(=O)O)ccc1C)OC
• Canonical SMILES: COc1cc(ccc1C)CC(=O)O
• InChI: InChI=1S/C10H12O3/c1-7-3-4-8(6-10(11)12)5-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: XCHVZBMNFXWCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-4-methylphenyl)acetic acid
• IUPAC Traditional name: (3-methoxy-4-methylphenyl)acetic acid
• Synonyms: (3-methoxy-4-methylphenyl)acetic acid

Database IDs

• CAS Number: 100861-38-9
• MDL Number: MFCD06208114
• PubChem SID: 164308007
• PubChem CID: 9118390

CALCULATED PROPERTIES

• Acid pKa: 4.282416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72572464
• LogD (pH = 7.4): -1.0089812
• Log P: 1.9667442
• Molar Refractivity: 48.87 cm^3
• Polarizability: 18.812193 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%