1-bromo-3,3,4,4,4-pentafluorobutan-2-one

• ChemBase ID: 6491
• Molecular Formular: C4H2BrF5O
• Molecular Mass: 240.954096
• Monoisotopic Mass: 239.92091778
• SMILES: O=C(CBr)C(C(F)(F)F)(F)F
• Canonical SMILES: BrCC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H2BrF5O/c5-1-2(11)3(6,7)4(8,9)10/h1H2
• InChIKey: HHGIRNBWKHUFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3,4,4,4-pentafluorobutan-2-one
• IUPAC Traditional name: 1-bromo-3,3,4,4,4-pentafluorobutan-2-one
• Synonyms: 1-Bromo-3,3,4,4,4-pentafluoro-2-butanone; 1-Bromo-3,3,4,4,4-pentafluoro-2-butanone; 1-Bromo-3,3,4,4,4-pentafluorobutan-2-one 98%; 1-溴-3,3,4,4,4-五氟-2-丁酮

Database IDs

• CAS Number: 92737-01-4
• EC Number: 000-000-0
• MDL Number: MFCD00041447
• PubChem SID: 160969798
• PubChem CID: 2736355

CALCULATED PROPERTIES

• Acid pKa: 12.167117
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.66209
• LogD (pH = 7.4): 2.662083
• Log P: 2.6620903
• Molar Refractivity: 29.6097 cm^3
• Polarizability: 11.35023 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94°C; 93-94°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• 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: 97%