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

• ChemBase ID: 7020
• Molecular Formular: C4H4Br2ClF3
• Molecular Mass: 304.3307696
• Monoisotopic Mass: 301.83203647
• SMILES: C(Br)CC(C(F)(F)Br)(F)Cl
• Canonical SMILES: BrCCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C4H4Br2ClF3/c5-2-1-3(7,8)4(6,9)10/h1-2H2
• InChIKey: RJOGGYLEOPNVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-chloro-1,1,2-trifluorobutane
• IUPAC Traditional name: 1,4-dibromo-2-chloro-1,1,2-trifluorobutane
• Synonyms: 2-Chloro-1,4-dibromo-1,1,2-trifluorobutane; 1,1,2-TRIFLUORO-2-CHLORO-1,4-DIBROMOBUTANE; 2-Chloro-1,4-dibromo-1,1,2-trifluorobutane 97%

Database IDs

• CAS Number: 378-13-2
• MDL Number: MFCD00017985
• PubChem SID: 160970327
• PubChem CID: 136221

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7380388
• LogD (pH = 7.4): 3.7380388
• Log P: 3.7380388
• Molar Refractivity: 41.4275 cm^3
• Polarizability: 16.087872 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75°C/26mm
• Density: 2.035
• Refractive Index: 1.461; 1.462

Safety Information

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

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05219317

MP Biomedicals Rare Chemical collection