1,2,4-tribromo-1,1,2-trifluorobutane

• ChemBase ID: 12144
• Molecular Formular: C4H4Br3F3
• Molecular Mass: 348.7817696
• Monoisotopic Mass: 345.78152079
• SMILES: C(C(CCBr)(F)Br)(Br)(F)F
• Canonical SMILES: BrCCC(C(Br)(F)F)(Br)F
• InChI: InChI=1S/C4H4Br3F3/c5-2-1-3(6,8)4(7,9)10/h1-2H2
• InChIKey: YRQSISPSGIETOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tribromo-1,1,2-trifluorobutane
• IUPAC Traditional name: 1,2,4-tribromo-1,1,2-trifluorobutane
• Synonyms: 1,2,4-Tribromo-1,1,2-trifluorobutane

Database IDs

• CAS Number: 2022-80-2
• MDL Number: MFCD03094141
• PubChem SID: 160975451
• PubChem CID: 2778192

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3546543
• LogD (pH = 7.4): 3.3546543
• Log P: 3.3546543
• Molar Refractivity: 44.2441 cm^3
• Polarizability: 17.36015 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%