2-hydroxy-1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 41495
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1ccc(cc1)OC)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3
• InChIKey: YTOKFOPFITZGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-methoxyphenyl)ethanone
• Synonyms: 2-Hydroxy-1-(4-methoxyphenyl)-1-ethanone; 2-hydroxy-1-(4-methoxyphenyl)ethan-1-one

Database IDs

• CAS Number: 4136-21-4
• MDL Number: MFCD00004668
• PubChem SID: 162046258
• PubChem CID: 77786

CALCULATED PROPERTIES

• Acid pKa: 13.818461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.555974
• LogD (pH = 7.4): 0.5559738
• Log P: 0.555974
• Molar Refractivity: 44.6262 cm^3
• Polarizability: 17.208248 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C
• Hydrophobicity(logP): 0.96

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%