3-bromo-3-chloro-1,1,1-trifluoropropane

• ChemBase ID: 94774
• Molecular Formular: C3H3BrClF3
• Molecular Mass: 211.4081296
• Monoisotopic Mass: 209.90587444
• SMILES: ClC(CC(F)(F)F)Br
• Canonical SMILES: ClC(CC(F)(F)F)Br
• InChI: InChI=1S/C3H3BrClF3/c4-2(5)1-3(6,7)8/h2H,1H2
• InChIKey: HHORFCCGNBAAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-chloro-1,1,1-trifluoropropane
• IUPAC Traditional name: 3-bromo-3-chloro-1,1,1-trifluoropropane
• Synonyms: 3-Bromo-3-chloro-1,1,1-trifluoropropane

Database IDs

• MDL Number: MFCD07777117
• PubChem SID: 162081428
• PubChem CID: 18356503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1846035
• LogD (pH = 7.4): 2.1846035
• Log P: 2.1846035
• Molar Refractivity: 29.0849 cm^3
• Polarizability: 11.145395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant