1-bromo-1,1,2,2-tetrafluoro-4-iodobutane

• ChemBase ID: 100768
• Molecular Formular: C4H4BrF4I
• Molecular Mass: 334.8766428
• Monoisotopic Mass: 333.84772301
• SMILES: ICCC(C(Br)(F)F)(F)F
• Canonical SMILES: ICCC(C(Br)(F)F)(F)F
• InChI: InChI=1S/C4H4BrF4I/c5-4(8,9)3(6,7)1-2-10/h1-2H2
• InChIKey: RVTKVMQIEJXBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1,1,2,2-tetrafluoro-4-iodobutane
• IUPAC Traditional name: 1-bromo-1,1,2,2-tetrafluoro-4-iodobutane
• Synonyms: 1-Bromo-4-iodo-1,1,2,2-tetrafluorobutane

Database IDs

• CAS Number: 129587-49-1
• MDL Number: MFCD07784199
• PubChem SID: 162087073
• PubChem CID: 44717735

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7348893
• LogD (pH = 7.4): 3.7348893
• Log P: 3.7348893
• Molar Refractivity: 41.7577 cm^3
• Polarizability: 16.518066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110°C

Safety Information

• Storage Warning: Irritant