3-chloro-4-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 93110
• Molecular Formular: C8H3Cl2F3O2
• Molecular Mass: 259.0094296
• Monoisotopic Mass: 257.94621936
• SMILES: Clc1c(ccc(c1)C(=O)Cl)OC(F)(F)F
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C8H3Cl2F3O2/c9-5-3-4(7(10)14)1-2-6(5)15-8(11,12)13/h1-3H
• InChIKey: BAFYBTOKEKLGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzoyl chloride
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzoyl chloride

Database IDs

• MDL Number: MFCD01631558
• PubChem SID: 162079795
• PubChem CID: 2773847

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.1993146
• LogD (pH = 7.4): 4.1993146
• Log P: 4.1993146
• Molar Refractivity: 45.0478 cm^3
• Polarizability: 18.284016 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: Corrosive