1-[3-(hydroxymethyl)-4-methoxyphenyl]ethan-1-one

• ChemBase ID: 261798
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(C(=O)C)ccc1OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-5,11H,6H2,1-2H3
• InChIKey: XAQOWKKOGGBPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-4-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
• Synonyms: 1-[3-(hydroxymethyl)-4-methoxyphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00276118
• PubChem SID: 164317708
• PubChem CID: 4689851

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.510522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6058723
• LogD (pH = 7.4): 0.6058723
• Log P: 0.6058723
• Molar Refractivity: 49.7399 cm^3
• Polarizability: 19.040104 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%