2-[3,5-bis(trifluoromethyl)phenyl]acetyl chloride

• ChemBase ID: 93372
• Molecular Formular: C10H5ClF6O
• Molecular Mass: 290.5895192
• Monoisotopic Mass: 289.99331178
• SMILES: FC(c1cc(cc(c1)CC(=O)Cl)C(F)(F)F)(F)F
• Canonical SMILES: ClC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5ClF6O/c11-8(18)3-5-1-6(9(12,13)14)4-7(2-5)10(15,16)17/h1-2,4H,3H2
• InChIKey: TVVPYLZQEFOTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]acetyl chloride
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]acetyl chloride
• Synonyms: 3,5-Bis(trifluoromethyl)phenylacetyl chloride 97%

Database IDs

• CAS Number: 174083-39-7
• MDL Number: MFCD03788501
• PubChem SID: 162080057
• PubChem CID: 2779152

CALCULATED PROPERTIES

• Acid pKa: 14.19549
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9000206
• LogD (pH = 7.4): 3.9000206
• Log P: 3.9000206
• Molar Refractivity: 53.1715 cm^3
• Polarizability: 18.91838 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/10mm

Safety Information

• Storage Warning: Corrosive