4-bromo-3,3,4,4-tetrafluorobut-1-ene

• ChemBase ID: 6493
• Molecular Formular: C4H3BrF4
• Molecular Mass: 206.9642328
• Monoisotopic Mass: 205.93542498
• SMILES: C(C(C=C)(F)F)(Br)(F)F
• Canonical SMILES: C=CC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2
• InChIKey: GVCWGFZDSIWLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,3,4,4-tetrafluorobut-1-ene
• IUPAC Traditional name: 4-bromo-3,3,4,4-tetrafluorobut-1-ene
• Synonyms: 4-Bromo-3,3,4,4-tetrafluoro-1-butene; 4-Bromo-3,3,4,4-tetrafluoro-1-butene; 4-Bromo-3,3,4,4-tetrafluorobut-1-ene 97%; 4-溴-3,3,4,4-四氟-1-丁烯

Database IDs

• CAS Number: 18599-22-9
• EC Number: 242-440-8
• MDL Number: MFCD00042189
• Beilstein Number: 1856181
• PubChem SID: 160969800
• PubChem CID: 87721

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9155731
• LogD (pH = 7.4): 2.9155731
• Log P: 2.9155731
• Molar Refractivity: 28.8931 cm^3
• Polarizability: 10.694106 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 55°C; 55-57°C
• Flash Point: None
• Density: 1.627
• Refractive Index: 1.354; 1.3540

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37
• Safety Statements: 23-26
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305+P351+P338

Product Information

• Purity: 97%; 98%