2-bromo-3,3,4,4,4-pentafluorobut-1-ene

• ChemBase ID: 11852
• Molecular Formular: C4H2BrF5
• Molecular Mass: 224.954696
• Monoisotopic Mass: 223.92600316
• SMILES: C(=C)(C(C(F)(F)F)(F)F)Br
• Canonical SMILES: BrC(=C)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C4H2BrF5/c1-2(5)3(6,7)4(8,9)10/h1H2
• InChIKey: AAYAPGNGKQASNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,4,4,4-pentafluorobut-1-ene
• IUPAC Traditional name: 2-bromo-3,3,4,4,4-pentafluorobut-1-ene
• Synonyms: 2-Bromo-3,3,4,4,4-pentafluoro-1-butene; 2-Bromo-3,3,4,4,4-pentafluorobut-1-ene 98%

Database IDs

• CAS Number: 68318-95-6
• MDL Number: MFCD03094107
• PubChem SID: 160975159
• PubChem CID: 2773404

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9599848
• LogD (pH = 7.4): 2.9599848
• Log P: 2.9599848
• Molar Refractivity: 28.784 cm^3
• Polarizability: 10.794263 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%