1,1,1-trichloro-3,3,3-trifluoropropan-2-one

• ChemBase ID: 7863
• Molecular Formular: C3Cl3F3O
• Molecular Mass: 215.3857096
• Monoisotopic Mass: 213.89668232
• SMILES: O=C(C(F)(F)F)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9
• InChIKey: AVTAIKNWAIKGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-3,3,3-trifluoropropan-2-one
• IUPAC Traditional name: 1,1,1-trichloro-3,3,3-trifluoropropan-2-one
• Synonyms: 1,1,1-Trichlorotrifluoroacetone 97%; 1,1,1-Trichlorotrifluoroacetone

Database IDs

• CAS Number: 758-42-9
• MDL Number: MFCD00042128
• PubChem SID: 160971170
• PubChem CID: 69796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9909968
• LogD (pH = 7.4): 2.9909968
• Log P: 2.9909968
• Molar Refractivity: 32.7196 cm^3
• Polarizability: 12.186627 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-89°C
• Flash Point: none°C
• Refractive Index: 1.381

Safety Information

• Storage Warning: Corrosive; IRRITANT, TOXIC
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC7039

JOC., 35, 4275 (1970); Org. Synth. Coll., 6, 1004 (1988):Under mild, neutral conditions trifluoroacetylation of amino groups for peptitide synthesis can be effected