2-bromo-1,1,1,2,3,3,3-heptafluoropropane

• ChemBase ID: 15253
• Molecular Formular: C3BrF7
• Molecular Mass: 248.9249224
• Monoisotopic Mass: 247.90715954
• SMILES: C(C(C(F)(F)F)(F)Br)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C3BrF7/c4-1(5,2(6,7)8)3(9,10)11
• InChIKey: SULCAUVYSILBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1,2,3,3,3-heptafluoropropane
• IUPAC Traditional name: 2-bromo-1,1,1,2,3,3,3-heptafluoropropane
• Synonyms: 2-Bromoheptafluoropropane; 2-Bromo-1,1,1,2,3,3,3-heptafluoropropane; Perfluoro(2-bromopropane) 99%

Database IDs

• CAS Number: 422-77-5
• MDL Number: MFCD00041479
• PubChem SID: 160978560
• PubChem CID: 2736340

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1363697
• LogD (pH = 7.4): 3.1363697
• Log P: 3.1363697
• Molar Refractivity: 25.2723 cm^3
• Polarizability: 9.767373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 14°C
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC0917

Cylinder - 1/4" NPT connection