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

• ChemBase ID: 94772
• Molecular Formular: C3H3BrClF3
• Molecular Mass: 211.4081296
• Monoisotopic Mass: 209.90587444
• SMILES: BrC(CCl)C(F)(F)F
• Canonical SMILES: ClCC(C(F)(F)F)Br
• InChI: InChI=1S/C3H3BrClF3/c4-2(1-5)3(6,7)8/h2H,1H2
• InChIKey: UBARSPZYKDIADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloro-1,1,1-trifluoropropane
• IUPAC Traditional name: 2-bromo-3-chloro-1,1,1-trifluoropropane
• Synonyms: 2-Bromo-3-chloro-1,1,1-trifluoropropane 97%

Database IDs

• MDL Number: MFCD07777116
• PubChem SID: 162081426
• PubChem CID: 44717340

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7008631
• LogD (pH = 7.4): 2.7008631
• Log P: 2.7008631
• Molar Refractivity: 28.7594 cm^3
• Polarizability: 11.139978 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C

Safety Information

• Storage Warning: Irritant/Light Sensitive