4-benzoylphenol

• ChemBase ID: 170264
• Molecular Formular: C13H10O2
• Molecular Mass: 200.20984199
• Monoisotopic Mass: 200.07132155
• SMILES: c1cccc(c1)[14C](=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[14C](=O)c1ccccc1
• InChI: InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H/i13+2
• InChIKey: NPFYZDNDJHZQKY-ALWQSETLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylphenol
• IUPAC Traditional name: 4-hydroxybenzophenone
• Synonyms: (4-Hydroxyphenyl)phenyl-methanone-14C; 1-(4-Hydroxyphenyl)-1-phenylmethanone-14C; 4-Benzoylphenol-14C; 4-Hydroxybenzophenone-14C

Database IDs

• PubChem SID: 164226174
• PubChem CID: 45039410

CALCULATED PROPERTIES

• Acid pKa: 7.846549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1270952
• LogD (pH = 7.4): 2.997264
• Log P: 3.1290336
• Molar Refractivity: 58.6144 cm^3
• Polarizability: 22.590607 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol; THF
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H829307

Sp. Act. 0.043mCi/mg