3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane

• ChemBase ID: 11851
• Molecular Formular: C4H3BrF6
• Molecular Mass: 244.9610392
• Monoisotopic Mass: 243.93223142
• SMILES: C(C(C(F)(F)F)CBr)(F)(F)F
• Canonical SMILES: BrCC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H3BrF6/c5-1-2(3(6,7)8)4(9,10)11/h2H,1H2
• InChIKey: BQNGWIBVQDAJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propane
• Synonyms: 2-(Bromomethyl)-1,1,1,3,3,3-hexafluoropropane; 2-(Bromomethyl)-1,1,1,3,3,3-hexafluoro-propane

Database IDs

• CAS Number: 382-14-9
• MDL Number: MFCD04038269
• PubChem SID: 160975158
• PubChem CID: 2782260

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8334496
• LogD (pH = 7.4): 2.8334496
• Log P: 2.8334496
• Molar Refractivity: 29.7534 cm^3
• Polarizability: 11.170822 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%