1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane

• ChemBase ID: 8695
• Molecular Formular: C3Br2ClF5
• Molecular Mass: 326.285116
• Monoisotopic Mass: 323.79754278
• SMILES: C(C(C(Br)(F)F)(Cl)Br)(F)(F)F
• Canonical SMILES: ClC(C(Br)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C3Br2ClF5/c4-1(6,2(5,7)8)3(9,10)11
• InChIKey: SPPSQICIGVCHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane
• IUPAC Traditional name: 1,2-dibromo-2-chloro-1,1,3,3,3-pentafluoropropane
• Synonyms: 2-Chloro-1,2-dibromopentafluoropropane 97%; 1,2-Dibromo-2-chloropentafluoropropane

Database IDs

• CAS Number: 661-93-8
• MDL Number: MFCD01862036
• PubChem SID: 160972002
• PubChem CID: 2773504

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.772005
• LogD (pH = 7.4): 3.772005
• Log P: 3.772005
• Molar Refractivity: 37.8341 cm^3
• Polarizability: 14.677547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%