1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 70616
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: C(=O)(C(F)(F)F)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
• InChIKey: KYFMLRJTDPGABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(3-Chlorophenyl)-2,2,2-trifluoroethanone; 3'-Chloro-2,2,2-trifluoroacetophenone; 1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-one

Database IDs

• CAS Number: 321-31-3
• MDL Number: MFCD00461896
• PubChem SID: 162036331
• PubChem CID: 2757931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2672668
• LogD (pH = 7.4): 3.2672668
• Log P: 3.2672668
• Molar Refractivity: 42.2758 cm^3
• Polarizability: 15.470401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.929

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%