1,2-dibromo-4-chloro-1,1,2-trifluorobutane

• ChemBase ID: 94562
• Molecular Formular: C4H4Br2ClF3
• Molecular Mass: 304.3307696
• Monoisotopic Mass: 301.83203647
• SMILES: ClCCC(Br)(C(Br)(F)F)F
• Canonical SMILES: ClCCC(C(Br)(F)F)(Br)F
• InChI: InChI=1S/C4H4Br2ClF3/c5-3(8,1-2-7)4(6,9)10/h1-2H2
• InChIKey: PSZKHWSIFOQADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-chloro-1,1,2-trifluorobutane
• IUPAC Traditional name: 1,2-dibromo-4-chloro-1,1,2-trifluorobutane
• Synonyms: 1-Chloro-3,4-dibromo-3,4,4-trifluorobutane

Database IDs

• MDL Number: MFCD03094142
• PubChem SID: 162081216
• PubChem CID: 2778202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2588167
• LogD (pH = 7.4): 3.2588167
• Log P: 3.2588167
• Molar Refractivity: 41.2606 cm^3
• Polarizability: 16.095968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant