2-bromo-1-(pentafluorophenyl)ethan-1-one

• ChemBase ID: 9831
• Molecular Formular: C8H2BrF5O
• Molecular Mass: 288.996896
• Monoisotopic Mass: 287.92091778
• SMILES: c1(c(c(c(c(c1F)C(=O)CBr)F)F)F)F
• Canonical SMILES: BrCC(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2BrF5O/c9-1-2(15)3-4(10)6(12)8(14)7(13)5(3)11/h1H2
• InChIKey: CIYHGZNFDGHGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pentafluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pentafluorophenyl)ethanone
• Synonyms: (Bromoacetyl)pentafluorobenzene; Bromoacetylpentafluorobenzene; Pentafluorophenacyl bromide; 2,3,4,5,6-Pentafluorophenacyl bromide; 2-Bromo-2',3',4',5',6'-pentafluoroacetophenone; 2-溴-2',3',4',5',6'-五氟苯乙酮

Database IDs

• CAS Number: 5122-16-7
• MDL Number: MFCD00484757
• PubChem SID: 160973138
• PubChem CID: 2775963

CALCULATED PROPERTIES

• Acid pKa: 13.576991
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.967242
• LogD (pH = 7.4): 2.9672418
• Log P: 2.967242
• Molar Refractivity: 45.2795 cm^3
• Polarizability: 16.486086 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 30-32°C
• Boiling Point: 105°C/1mm
• Density: 1.6

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold; LACHRYMATOR, TOXIC
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• 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%