2,3-dibromo-2-chloro-1,1,1,4,4,4-hexafluorobutane

• ChemBase ID: 8696
• Molecular Formular: C4HBr2ClF6
• Molecular Mass: 358.3021592
• Monoisotopic Mass: 355.80377103
• SMILES: C(C(C(C(F)(F)F)(Cl)Br)Br)(F)(F)F
• Canonical SMILES: BrC(C(C(F)(F)F)(Br)Cl)C(F)(F)F
• InChI: InChI=1S/C4HBr2ClF6/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
• InChIKey: ZMYHDNKORPYGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-2-chloro-1,1,1,4,4,4-hexafluorobutane
• IUPAC Traditional name: 2,3-dibromo-2-chloro-1,1,1,4,4,4-hexafluorobutane
• Synonyms: 2,3-Dibromo-2-chloro-1,1,1,4,4,4-hexafluorobutane; 2-Chloro-2,3-dibromo-1,1,1,4,4,4-hexafluorobutane 97%

Database IDs

• CAS Number: 63573-66-0
• MDL Number: MFCD01862049
• PubChem SID: 160972003
• PubChem CID: 2773501

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.372152
• LogD (pH = 7.4): 4.372152
• Log P: 4.372152
• Molar Refractivity: 42.1878 cm^3
• Polarizability: 16.413961 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/15mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%