[4-(2H3)methylphenyl](phenyl)methanone

• ChemBase ID: 173333
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1c(ccc(c1)C(=O)c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: WXPWZZHELZEVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(^2H₃)methylphenyl](phenyl)methanone
• IUPAC Traditional name: [4-(^2H₃)methylphenyl](phenyl)methanone
• Synonyms: p-Benzoyltoluene-d3; p-(Methyl-d3)benzophenone; 4-Methylbenzophenone-d3; [4-(Methyl-d3)phenyl]phenylmethanone; (4-Methylphenyl-d3)phenylmethanone; (Phenyl)[4-(methyl-d3)phenyl]methanone; 4-Benzoyltoluene-d3; 4-Methylphenyl-d3 Phenyl Ketone; NSC 4898-d3; Phenyl p-Tolyl Ketone-d3; Phenyl(4-tolyl)methanone-d3

Database IDs

• CAS Number: 109339-64-2
• PubChem SID: 164229243
• PubChem CID: 71750207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9460201
• LogD (pH = 7.4): 3.9460201
• Log P: 3.9460201
• Molar Refractivity: 61.6747 cm^3
• Polarizability: 23.878212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M288772

Labelled 4-Methylbenzophenone. Benzophenone estrogenicity toxicity structure activity.

REFERENCES

• Gantichev, T., et al.: J. Med. Chem., 37, 4164 (1994)
• Routledge, E., et al.: Biol. Chem., 272, 3280 (1994)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1994)