2,2-dihydroxy-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 294492
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: Cc1ccc(cc1)C(=O)C(O)O
• Canonical SMILES: OC(C(=O)c1ccc(cc1)C)O
• InChI: InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,9,11-12H,1H3
• InChIKey: XYZCEPPNDUWKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-(4-methylphenyl)ethanone
• Synonyms: 2-Oxo-2-(p-tolyl)acetaldehyde hydrate

Database IDs

• CAS Number: 7466-72-0
• PubChem SID: 180680023
• PubChem CID: 345269

CALCULATED PROPERTIES

• Acid pKa: 10.569381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9383233
• LogD (pH = 7.4): 0.93803334
• Log P: 0.938327
• Molar Refractivity: 44.4026 cm^3
• Polarizability: 17.077415 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%