3-bromo-1,1-dichloro-1-fluoropropane

• ChemBase ID: 100688
• Molecular Formular: C3H4BrCl2F
• Molecular Mass: 209.8722632
• Monoisotopic Mass: 207.88574571
• SMILES: FC(Cl)(Cl)CCBr
• Canonical SMILES: BrCCC(Cl)(Cl)F
• InChI: InChI=1S/C3H4BrCl2F/c4-2-1-3(5,6)7/h1-2H2
• InChIKey: KXTZKWXVQJZKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1-dichloro-1-fluoropropane
• IUPAC Traditional name: 3-bromo-1,1-dichloro-1-fluoropropane
• Synonyms: 3-Bromo-1,1-dichloro-1-fluoropropane

Database IDs

• MDL Number: MFCD00082611
• PubChem SID: 162086892
• PubChem CID: 2736248

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3986232
• LogD (pH = 7.4): 2.3986232
• Log P: 2.3986232
• Molar Refractivity: 33.8673 cm^3
• Polarizability: 13.024775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant