1,2-dibromo-1,1,2,3,3,3-hexafluoropropane

• ChemBase ID: 137142
• Molecular Formular: C3Br2F6
• Molecular Mass: 309.8305192
• Monoisotopic Mass: 307.82709332
• SMILES: C(C(F)(F)F)(C(F)(F)Br)(F)Br
• Canonical SMILES: FC(C(Br)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11
• InChIKey: KTULQNFKNLFOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-1,1,2,3,3,3-hexafluoropropane
• IUPAC Traditional name: 1,2-dibromo-1,1,2,3,3,3-hexafluoropropane
• Synonyms: 1,2-Dibromohexafluoropropane; 1,2-二溴六氟丙烷

Database IDs

• CAS Number: 661-95-0
• EC Number: 211-550-8
• MDL Number: MFCD00013568
• PubChem SID: 162231407
• PubChem CID: 69579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3804557
• LogD (pH = 7.4): 3.3804557
• Log P: 3.3804557
• Molar Refractivity: 32.9156 cm^3
• Polarizability: 12.87484 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C
• Density: 2.169

Safety Information

• RTECS: TX8800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-24/25; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3Br2F6