phenyl(2,3,6-trifluorophenyl)methanone

• ChemBase ID: 97462
• Molecular Formular: C13H7F3O
• Molecular Mass: 236.1892896
• Monoisotopic Mass: 236.0448995
• SMILES: O=C(c1c(ccc(c1F)F)F)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1C(=O)c1ccccc1)F)F
• InChI: InChI=1S/C13H7F3O/c14-9-6-7-10(15)12(16)11(9)13(17)8-4-2-1-3-5-8/h1-7H
• InChIKey: RVLZDVAUDYYOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(2,3,6-trifluorophenyl)methanone
• IUPAC Traditional name: phenyl(2,3,6-trifluorophenyl)methanone
• Synonyms: 2,3,6-Trifluorobenzophenone 97%

Database IDs

• MDL Number: MFCD00236312
• PubChem SID: 162084069
• PubChem CID: 2777008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8607047
• LogD (pH = 7.4): 3.8607047
• Log P: 3.8607047
• Molar Refractivity: 57.2827 cm^3
• Polarizability: 21.072744 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant