2-[3-(trifluoromethyl)phenyl]acetyl chloride

• ChemBase ID: 100632
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: O=C(Cc1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: ClC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O/c10-8(14)5-6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
• InChIKey: FEVJJJQOPGZSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetyl chloride
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]acetyl chloride
• Synonyms: 3-(2-Chloro-2-oxoethyl)benzotrifluoride; 3-(Trifluoromethyl)phenylacetyl chloride

Database IDs

• CAS Number: 2003-14-7
• MDL Number: MFCD08458137
• PubChem SID: 162086573
• PubChem CID: 12751636

CALCULATED PROPERTIES

• Acid pKa: 14.773277
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0221722
• LogD (pH = 7.4): 3.0221722
• Log P: 3.0221722
• Molar Refractivity: 47.1978 cm^3
• Polarizability: 17.24726 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/15mm

Safety Information

• Storage Warning: Corrosive/Keep Cold