1,1,1,3,3-pentachloro-3-fluoropropan-2-one

• ChemBase ID: 9613
• Molecular Formular: C3Cl5FO
• Molecular Mass: 248.2949032
• Monoisotopic Mass: 245.83758124
• SMILES: O=C(C(F)(Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)F
• InChI: InChI=1S/C3Cl5FO/c4-2(5,6)1(10)3(7,8)9
• InChIKey: VODZXUJSDKOZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3-pentachloro-3-fluoropropan-2-one
• IUPAC Traditional name: 1,1,1,3,3-pentachloro-3-fluoropropan-2-one
• Synonyms: Pentachlorofluoroacetone; Fluoropentachloroacetone; FLUOROPENTACHLOROACETONE

Database IDs

• CAS Number: 2378-08-7
• MDL Number: MFCD00039323
• PubChem SID: 160972920
• PubChem CID: 75412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.40437
• LogD (pH = 7.4): 3.40437
• Log P: 3.40437
• Molar Refractivity: 42.3892 cm^3
• Polarizability: 16.10375 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164°C
• Refractive Index: 1.462

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• TSCA Listed: true

DETAILS

MP Biomedicals - 05224778

MP Biomedicals Rare Chemical collection