[2-chloro-5-(trifluoromethyl)phenyl](phenyl)methanone

• ChemBase ID: 7554
• Molecular Formular: C14H8ClF3O
• Molecular Mass: 284.6609296
• Monoisotopic Mass: 284.02157722
• SMILES: c1cccc(c1)C(=O)c1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H8ClF3O/c15-12-7-6-10(14(16,17)18)8-11(12)13(19)9-4-2-1-3-5-9/h1-8H
• InChIKey: QHDJJBSLUFDASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [2-chloro-5-(trifluoromethyl)phenyl](phenyl)methanone
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzophenone

Database IDs

• CAS Number: 789-96-8
• MDL Number: MFCD00039229
• PubChem SID: 160970861
• PubChem CID: 2736679

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.914492
• LogD (pH = 7.4): 4.914492
• Log P: 4.914492
• Molar Refractivity: 67.412 cm^3
• Polarizability: 24.94633 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%