1,3-dibromo-1,1-difluoroheptane

• ChemBase ID: 97582
• Molecular Formular: C7H12Br2F2
• Molecular Mass: 293.9749864
• Monoisotopic Mass: 291.92738082
• SMILES: BrC(CC(F)(F)Br)CCCC
• Canonical SMILES: CCCCC(CC(Br)(F)F)Br
• InChI: InChI=1S/C7H12Br2F2/c1-2-3-4-6(8)5-7(9,10)11/h6H,2-5H2,1H3
• InChIKey: LELCBNDIIJODHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-1,1-difluoroheptane
• IUPAC Traditional name: 1,3-dibromo-1,1-difluoroheptane
• Synonyms: 1,3-Dibromo-1,1-difluoroheptane

Database IDs

• CAS Number: 122093-60-1
• MDL Number: MFCD00155739
• PubChem SID: 162084181
• PubChem CID: 2782506

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9577746
• LogD (pH = 7.4): 3.9577746
• Log P: 3.9577746
• Molar Refractivity: 49.9858 cm^3
• Polarizability: 19.195755 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98°C/45mm

Safety Information

• Storage Warning: Irritant