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

• ChemBase ID: 11837
• Molecular Formular: C4H2BrClF6
• Molecular Mass: 279.4060992
• Monoisotopic Mass: 277.89325906
• SMILES: C(C(C(F)(F)F)(Br)C(F)(F)F)Cl
• Canonical SMILES: ClCC(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C4H2BrClF6/c5-2(1-6,3(7,8)9)4(10,11)12/h1H2
• InChIKey: FMJPNRYIQHVCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 2-bromo-3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• Synonyms: 2-Bromo-3-chloro-2-(trifluoromethyl)-1,1,1-trifluoropropane

Database IDs

• CAS Number: 883498-84-8
• MDL Number: MFCD04038265
• PubChem SID: 160975144
• PubChem CID: 2782235

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5797281
• LogD (pH = 7.4): 3.5797281
• Log P: 3.5797281
• Molar Refractivity: 34.0991 cm^3
• Polarizability: 13.140286 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%