1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one

• ChemBase ID: 254073
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(cc(c(cc1)O)CCO)C(=O)C
• Canonical SMILES: OCCc1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3
• InChIKey: KLCSKEIAIWQUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone
• Synonyms: 1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD09802059
• PubChem SID: 164309983
• PubChem CID: 25323869

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9582014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7471397
• LogD (pH = 7.4): 0.64336824
• Log P: 0.74863946
• Molar Refractivity: 50.0126 cm^3
• Polarizability: 18.899017 Å^3
• Polar Surface Area: 57.53 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%