1-[2-hydroxy-5-(2-hydroxyethyl)phenyl]ethan-1-one

• ChemBase ID: 170649
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1c(c(cc(c1)CCO)C(=O)C)O
• Canonical SMILES: OCCc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C10H12O3/c1-7(12)9-6-8(4-5-11)2-3-10(9)13/h2-3,6,11,13H,4-5H2,1H3
• InChIKey: CIGAEGPITWAFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-5-(2-hydroxyethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-5-(2-hydroxyethyl)phenyl]ethanone
• Synonyms: 1-[2-Hydroxy-5-(2-hydroxyethyl)phenyl]-ethanone

Database IDs

• CAS Number: 58282-51-2
• PubChem SID: 164226559
• PubChem CID: 12769807

CALCULATED PROPERTIES

• Acid pKa: 10.346945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3986334
• LogD (pH = 7.4): 1.3981525
• Log P: 1.3986394
• Molar Refractivity: 50.0126 cm^3
• Polarizability: 18.899996 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate