1,2,3-trichloro-1,1,2,3,3-pentafluoropropane

• ChemBase ID: 99402
• Molecular Formular: C3Cl3F5
• Molecular Mass: 237.383116
• Monoisotopic Mass: 235.89857414
• SMILES: FC(Cl)(C(F)(Cl)C(F)(Cl)F)F
• Canonical SMILES: FC(C(Cl)(F)F)(C(Cl)(F)F)Cl
• InChI: InChI=1S/C3Cl3F5/c4-1(7,2(5,8)9)3(6,10)11
• InChIKey: AIDLQDHQDQZVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro-1,1,2,3,3-pentafluoropropane
• IUPAC Traditional name: 1,2,3-trichloro-1,1,2,3,3-pentafluoropropane
• Synonyms: Pentafluoro-1,2,3-trichloropropane; 1,2,3-Trichloropentafluoropropane 97%

Database IDs

• CAS Number: 76-17-5
• MDL Number: MFCD00069131
• PubChem SID: 162085670
• PubChem CID: 66155

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6291604
• LogD (pH = 7.4): 3.6291604
• Log P: 3.6291604
• Molar Refractivity: 32.1253 cm^3
• Polarizability: 12.082821 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74°C
• Flash Point: none°C
• Density: 1.663
• Refractive Index: 1.351

Safety Information

• Storage Warning: Irritant