2,3-dibromo-1,1,1-trifluoropropane

• ChemBase ID: 8684
• Molecular Formular: C3H3Br2F3
• Molecular Mass: 255.8591296
• Monoisotopic Mass: 253.85535876
• SMILES: C(C(CBr)Br)(F)(F)F
• Canonical SMILES: BrCC(C(F)(F)F)Br
• InChI: InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2
• InChIKey: XFOCTDPLVDZSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,1,1-trifluoropropane
• IUPAC Traditional name: 2,3-dibromo-1,1,1-trifluoropropane
• Synonyms: 2,3-Dibromo-1,1,1-trifluoropropane

Database IDs

• CAS Number: 431-21-0
• MDL Number: MFCD00042235
• PubChem SID: 160971991
• PubChem CID: 2736806

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8863585
• LogD (pH = 7.4): 2.8863585
• Log P: 2.8863585
• Molar Refractivity: 31.7429 cm^3
• Polarizability: 12.412882 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C
• Density: 2.117
• Refractive Index: 1.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%