1,2-dichloro-1,1,2-trifluoro-4-iodobutane

• ChemBase ID: 97620
• Molecular Formular: C4H4Cl2F3I
• Molecular Mass: 306.8802396
• Monoisotopic Mass: 305.86868815
• SMILES: ClC(C(F)(CCI)Cl)(F)F
• Canonical SMILES: ICCC(C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C4H4Cl2F3I/c5-3(7,1-2-10)4(6,8)9/h1-2H2
• InChIKey: UKUOPLZDHNKUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-1,1,2-trifluoro-4-iodobutane
• IUPAC Traditional name: 1,2-dichloro-1,1,2-trifluoro-4-iodobutane
• Synonyms: 1,2-Dichloro-1,1,2-trifluoro-4-iodobutane

Database IDs

• CAS Number: 679-69-6
• MDL Number: MFCD00042242
• PubChem SID: 162084216
• PubChem CID: 4712671

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.017944
• LogD (pH = 7.4): 4.017944
• Log P: 4.017944
• Molar Refractivity: 43.8677 cm^3
• Polarizability: 17.162899 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/25mm

Safety Information

• Storage Warning: Irritant