3,3-dichloro-1,1,1-trifluoropropan-2-one

• ChemBase ID: 97138
• Molecular Formular: C3HCl2F3O
• Molecular Mass: 180.9406496
• Monoisotopic Mass: 179.93565467
• SMILES: ClC(Cl)C(=O)C(F)(F)F
• Canonical SMILES: ClC(C(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C3HCl2F3O/c4-2(5)1(9)3(6,7)8/h2H
• InChIKey: LPKWVIATMJLTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 3,3-dichloro-1,1,1-trifluoropropan-2-one
• Synonyms: 3,3-Dichloro-1,1,1-trifluoropropan-2-one; 3,3-Dichloro-1,1,1-trifluoroacetone 97%

Database IDs

• CAS Number: 126266-75-9
• MDL Number: MFCD08461592
• PubChem SID: 162083751
• PubChem CID: 2779020

CALCULATED PROPERTIES

• Acid pKa: 8.003408
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5187767
• LogD (pH = 7.4): 2.4235299
• Log P: 2.5201368
• Molar Refractivity: 27.1808 cm^3
• Polarizability: 10.184989 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76°C

Safety Information

• Storage Warning: Harmful/Irritant