3-fluoro-2-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7100
• Molecular Formular: C8H3ClF4O
• Molecular Mass: 226.5554328
• Monoisotopic Mass: 225.98085528
• SMILES: c1cc(c(c(c1)C(=O)Cl)C(F)(F)F)F
• Canonical SMILES: ClC(=O)c1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C8H3ClF4O/c9-7(14)4-2-1-3-5(10)6(4)8(11,12)13/h1-3H
• InChIKey: FHWMGBNKQOJFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 3-fluoro-2-(trifluoromethyl)benzoyl chloride
• Synonyms: 3-Fluoro-2-(trifluoromethyl)benzoyl chloride; 3-Fluoro-2-(trifluoromethyl)benzoylchloride

Database IDs

• CAS Number: 261951-82-0
• MDL Number: MFCD01631458
• PubChem SID: 160970407
• PubChem CID: 2774785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1847088
• LogD (pH = 7.4): 3.1847088
• Log P: 3.1847088
• Molar Refractivity: 43.3628 cm^3
• Polarizability: 15.387804 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false