2,4,6-trifluoro-3,5-dimethylbenzoyl chloride

• ChemBase ID: 93624
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: Fc1c(c(c(c(c1C(=O)Cl)F)C)F)C
• Canonical SMILES: ClC(=O)c1c(F)c(C)c(c(c1F)C)F
• InChI: InChI=1S/C9H6ClF3O/c1-3-6(11)4(2)8(13)5(7(3)12)9(10)14/h1-2H3
• InChIKey: HTIPFTSPYMRXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoro-3,5-dimethylbenzoyl chloride
• IUPAC Traditional name: 2,4,6-trifluoro-3,5-dimethylbenzoyl chloride
• Synonyms: 3,5-Dimethyl-2,4,6-trifluorobenzoyl chloride

Database IDs

• MDL Number: MFCD04039201
• PubChem SID: 162080309
• PubChem CID: 2782633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.619107
• LogD (pH = 7.4): 3.619107
• Log P: 3.619107
• Molar Refractivity: 47.9043 cm^3
• Polarizability: 17.0227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive