1,1-dichloro-1,2,2-trifluoro-2-iodoethane

• ChemBase ID: 8949
• Molecular Formular: C2Cl2F3I
• Molecular Mass: 278.8270796
• Monoisotopic Mass: 277.83738802
• SMILES: C(C(F)(I)F)(Cl)(F)Cl
• Canonical SMILES: FC(C(Cl)(Cl)F)(I)F
• InChI: InChI=1S/C2Cl2F3I/c3-1(4,5)2(6,7)8
• InChIKey: ZKSPBOZWNYOYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1,2,2-trifluoro-2-iodoethane
• IUPAC Traditional name: 1,1-dichloro-1,2,2-trifluoro-2-iodoethane
• Synonyms: 1,1-Dichloro-2-iodo-1,2,2-trifluoroethane; 1,1-Dichloro-2-iodo-1,2,2-trifluoroethane 70%

Database IDs

• CAS Number: 661-66-5
• MDL Number: MFCD02093303
• PubChem SID: 160972256
• PubChem CID: 2774027

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6064
• LogD (pH = 7.4): 2.6064
• Log P: 2.6064
• Molar Refractivity: 35.5135 cm^3
• Polarizability: 13.841062 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 2.2

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 70%

DETAILS

Apollo Scientific Ltd - PC3786

Balance 1,2-dichloro-1-iodotrifluorooethane