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

• ChemBase ID: 246639
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(cc(CC(=O)O)ccc1C)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)O)C
• InChI: InChI=1S/C9H10O3/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
• InChIKey: JVWHEFWNYRUQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103262-83-5
• MDL Number: MFCD05863285
• PubChem SID: 164302549
• PubChem CID: 820261

CALCULATED PROPERTIES

• Acid pKa: 4.188987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49171668
• LogD (pH = 7.4): -1.2216786
• Log P: 1.8208501
• Molar Refractivity: 44.3877 cm^3
• Polarizability: 16.90824 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%; 98%