3,4-dibromo-1,1,1,2,2-pentafluorobutane

• ChemBase ID: 94121
• Molecular Formular: C4H3Br2F5
• Molecular Mass: 305.866636
• Monoisotopic Mass: 303.8521652
• SMILES: BrCC(C(C(F)(F)F)(F)F)Br
• Canonical SMILES: BrCC(C(C(F)(F)F)(F)F)Br
• InChI: InChI=1S/C4H3Br2F5/c5-1-2(6)3(7,8)4(9,10)11/h2H,1H2
• InChIKey: LRKIMNKTUXHNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-1,1,1,2,2-pentafluorobutane
• IUPAC Traditional name: 3,4-dibromo-1,1,1,2,2-pentafluorobutane
• Synonyms: 3,4-Dibromo-1,1,1,2,2-pentafluorobutane 97%

Database IDs

• MDL Number: MFCD03094110
• PubChem SID: 162080776
• PubChem CID: 2773990

CALCULATED PROPERTIES

• Log P: 3.587001
• Molar Refractivity: 36.4109 cm^3
• Polarizability: 14.296044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.587001
• LogD (pH = 7.4): 3.587001

PROPERTIES

Safety Information

• Storage Warning: Irritant