2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane

• ChemBase ID: 8955
• Molecular Formular: C4H2Cl2F6
• Molecular Mass: 234.9550992
• Monoisotopic Mass: 233.94377474
• SMILES: C(C(CCl)(C(F)(F)F)Cl)(F)(F)F
• Canonical SMILES: ClCC(C(F)(F)F)(C(F)(F)F)Cl
• InChI: InChI=1S/C4H2Cl2F6/c5-1-2(6,3(7,8)9)4(10,11)12/h1H2
• InChIKey: BDDXNQXIECRUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
• Synonyms: 1,2-Dichloro-3,3,3-trifluoro-2-(trifluoromethyl)-propane; Dichlorohexafluoroisobutane; 1,2-Dichloro-3,3,3-trifluoro-2-(trifluoromethyl)propane 97%; 2-Chloro-2-(chloromethyl)-1,1,1,3,3,3-hexafluoropropane

Database IDs

• CAS Number: 138690-25-2
• MDL Number: MFCD01862044
• PubChem SID: 160972262
• PubChem CID: 2774037

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.394233
• LogD (pH = 7.4): 3.394233
• Log P: 3.394233
• Molar Refractivity: 31.1156 cm^3
• Polarizability: 11.844489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%