2,3,5,6-tetrachloro-4-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 95118
• Molecular Formular: C8Cl5F3O
• Molecular Mass: 346.3452096
• Monoisotopic Mass: 343.83438768
• SMILES: O=C(c1c(c(c(c(c1Cl)Cl)C(F)(F)F)Cl)Cl)Cl
• Canonical SMILES: ClC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C8Cl5F3O/c9-3-1(7(13)17)4(10)6(12)2(5(3)11)8(14,15)16
• InChIKey: NXYARVYAXCRAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachloro-4-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2,3,5,6-tetrachloro-4-(trifluoromethyl)benzoyl chloride
• Synonyms: 2,3,5,6-Tetrachloro-4-(trifluoromethyl)benzoyl chloride

Database IDs

• CAS Number: 117338-22-4
• MDL Number: MFCD04974482
• PubChem SID: 162081768
• PubChem CID: 14008846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4581857
• LogD (pH = 7.4): 5.4581857
• Log P: 5.4581857
• Molar Refractivity: 62.3656 cm^3
• Polarizability: 23.612326 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive