1-bromo-2,3,4-trichloro-1,1,2-trifluorobutane

• ChemBase ID: 94289
• Molecular Formular: C4H3BrCl3F3
• Molecular Mass: 294.3248296
• Monoisotopic Mass: 291.8435798
• SMILES: BrC(F)(F)C(F)(Cl)C(CCl)Cl
• Canonical SMILES: ClCC(C(C(Br)(F)F)(Cl)F)Cl
• InChI: InChI=1S/C4H3BrCl3F3/c5-4(10,11)3(8,9)2(7)1-6/h2H,1H2
• InChIKey: GGKDLFPUVNFPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4-trichloro-1,1,2-trifluorobutane
• IUPAC Traditional name: 1-bromo-2,3,4-trichloro-1,1,2-trifluorobutane
• Synonyms: 1-Bromo-2,3,4-trichloro-1,1,2-trifluorobutane 98%

Database IDs

• CAS Number: 664-03-9
• MDL Number: MFCD00042135
• PubChem SID: 162080943
• PubChem CID: 2736394

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0064974
• LogD (pH = 7.4): 4.0064974
• Log P: 4.0064974
• Molar Refractivity: 43.0057 cm^3
• Polarizability: 16.828693 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant