1-[2-hydroxy(2H4)phenyl](2H3)ethan-1-one

• ChemBase ID: 170074
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(c(c1)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccccc1O
• InChI: InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
• InChIKey: JECYUBVRTQDVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy(^2H₄)phenyl](^2H₃)ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy(^2H₄)phenyl](^2H₃)ethanone
• Synonyms: o-Hydroxyhypnone-d7; o-Hydroxyphenyl-d7 Methyl Ketone; Methyl 2-Hydroxyphenyl-d7 Ketone; NSC 16933-d7; NSC 44452-d7; NSC 83568-d7; NSC 9263-d7; o-Acetylphenol-d7; 2-Hydroxyacetophenone-d7

Database IDs

• CAS Number: 1189865-36-8
• PubChem SID: 164225984
• PubChem CID: 45039397

CALCULATED PROPERTIES

• Acid pKa: 10.146531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8773183
• LogD (pH = 7.4): 1.8765558
• Log P: 1.877328
• Molar Refractivity: 38.4417 cm^3
• Polarizability: 14.687951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid