1-(3-hydroxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 287053
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC(=O)c1ccc(C)c(O)c1
• Canonical SMILES: CC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)5-9(6)11/h3-5,11H,1-2H3
• InChIKey: MFJCFSDSJMSMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-4-methylphenyl)ethanone
• Synonyms: 1-(3-Hydroxy-4-methylphenyl)ethanone

Database IDs

• CAS Number: 33414-49-2
• PubChem SID: 180672584
• PubChem CID: 12282261

CALCULATED PROPERTIES

• Acid pKa: 9.297243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7406806
• LogD (pH = 7.4): 1.7353147
• Log P: 1.7407494
• Molar Refractivity: 43.4829 cm^3
• Polarizability: 16.429317 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%