3-(trifluoromethyl)benzoyl fluoride

• ChemBase ID: 11774
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: C(=O)(F)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
• InChIKey: LTHOSILCKUBBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzoyl fluoride
• IUPAC Traditional name: 3-(trifluoromethyl)benzoyl fluoride
• Synonyms: 3-(Trifluoromethyl)benzoyl fluoride

Database IDs

• CAS Number: 328-99-4
• MDL Number: MFCD00018047
• PubChem SID: 160975081
• PubChem CID: 67606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7544177
• LogD (pH = 7.4): 2.7544177
• Log P: 2.7544177
• Molar Refractivity: 38.5114 cm^3
• Polarizability: 13.409721 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4341

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 98%