6-bromo-1,1,2-trifluorohex-1-ene

• ChemBase ID: 11864
• Molecular Formular: C6H8BrF3
• Molecular Mass: 217.0269296
• Monoisotopic Mass: 215.97614692
• SMILES: C(=C(CCCCBr)F)(F)F
• Canonical SMILES: BrCCCCC(=C(F)F)F
• InChI: InChI=1S/C6H8BrF3/c7-4-2-1-3-5(8)6(9)10/h1-4H2
• InChIKey: YSTVLPSZAHXMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,1,2-trifluorohex-1-ene
• IUPAC Traditional name: 6-bromo-1,1,2-trifluorohex-1-ene
• Synonyms: 6-Bromo-1,1,2-trifluorohexene; 6-Bromo-1,1,2-trifluorohex-1-ene

Database IDs

• CAS Number: 126828-29-3
• MDL Number: MFCD01075257
• PubChem SID: 160975171
• PubChem CID: 2736414

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.729221
• LogD (pH = 7.4): 2.729221
• Log P: 2.729221
• Molar Refractivity: 48.8269 cm^3
• Polarizability: 14.03008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%