1-bromo-1,1,3,3,3-pentafluoropropan-2-one

• ChemBase ID: 7769
• Molecular Formular: C3BrF5O
• Molecular Mass: 226.927516
• Monoisotopic Mass: 225.90526772
• SMILES: O=C(C(F)(F)F)C(F)(F)Br
• Canonical SMILES: O=C(C(Br)(F)F)C(F)(F)F
• InChI: InChI=1S/C3BrF5O/c4-2(5,6)1(10)3(7,8)9
• InChIKey: IYDJQZOFWOSTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,3,3,3-pentafluoropropan-2-one
• IUPAC Traditional name: 1-bromo-1,1,3,3,3-pentafluoropropan-2-one
• Synonyms: Pentafluorobromoacetone; Bromopentafluoroacetone; Bromopentafluoroacetone; Bromopentafluoropropan-2-one; Bromopentafluoroacetone 98%; 溴五氟丙酮

Database IDs

• CAS Number: 815-23-6
• EC Number: 000-000-0
• MDL Number: MFCD00153080
• Beilstein Number: 1773590
• PubChem SID: 160971076
• PubChem CID: 2736352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7279966
• LogD (pH = 7.4): 2.7279966
• Log P: 2.7279966
• Molar Refractivity: 25.8585 cm^3
• Polarizability: 9.766172 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 31°C; 31-33°C; 31-33°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Light Sensitive; IRRITANT, LIGHT SENSITIVE, KEEP COLD, CORROSIVE; Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%