4-bromo-2,2-dichloro-1,1,1-trifluorobutane

• ChemBase ID: 94182
• Molecular Formular: C4H4BrCl2F3
• Molecular Mass: 259.8797696
• Monoisotopic Mass: 257.88255215
• SMILES: BrCCC(Cl)(C(F)(F)F)Cl
• Canonical SMILES: BrCCC(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C4H4BrCl2F3/c5-2-1-3(6,7)4(8,9)10/h1-2H2
• InChIKey: MNDKESZJFNKNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,2-dichloro-1,1,1-trifluorobutane
• IUPAC Traditional name: 4-bromo-2,2-dichloro-1,1,1-trifluorobutane
• Synonyms: 1-Bromo-3,3-dichloro-4,4,4-trifluorobutane; 4-Bromo-2,2-dichloro-1,1,1-trifluorobutane 97%

Database IDs

• MDL Number: MFCD00153686
• PubChem SID: 162080837
• PubChem CID: 2736253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8144064
• LogD (pH = 7.4): 3.8144064
• Log P: 3.8144064
• Molar Refractivity: 38.7027 cm^3
• Polarizability: 14.8196745 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant