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

• ChemBase ID: 44766
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(C(c1ccc(cc1)C)O)O
• Canonical SMILES: OC(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
• InChIKey: SFGURAWGCAPHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: hydroxy(4-methylphenyl)acetic acid
• Synonyms: 2-Hydroxy-2-(4-methylphenyl)acetic acid; Hydroxy(4-methylphenyl)acetic acid; 4-Methylmandelic acid

Database IDs

• CAS Number: 18584-20-8; 31284-89-6
• MDL Number: MFCD00961860
• PubChem SID: 162049529
• PubChem CID: 98421

CALCULATED PROPERTIES

• Acid pKa: 3.9083066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18843271
• LogD (pH = 7.4): -1.8000231
• Log P: 1.409257
• Molar Refractivity: 43.745 cm^3
• Polarizability: 16.918562 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%