1,1,1,2,2-pentachloro-3,3,3-trifluoropropane

• ChemBase ID: 98457
• Molecular Formular: C3Cl5F3
• Molecular Mass: 270.2923096
• Monoisotopic Mass: 267.83947306
• SMILES: FC(F)(C(Cl)(Cl)C(Cl)(Cl)Cl)F
• Canonical SMILES: FC(C(C(Cl)(Cl)Cl)(Cl)Cl)(F)F
• InChI: InChI=1S/C3Cl5F3/c4-1(5,2(6,7)8)3(9,10)11
• InChIKey: GKXWTRSVUPXQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentachloro-3,3,3-trifluoropropane
• IUPAC Traditional name: 1,1,1,2,2-pentachloro-3,3,3-trifluoropropane
• Synonyms: 1,1,1-TRIFLUORO-2,2,3,3,3-PENTACHLORO-PROPANE; 2,2,3,3,3-Pentachloro-1,1,1-trifluoropropane; 1,1,1,2,2-Pentachloro-3,3,3-trifluoropropane (CFC-213ab) 97%

Database IDs

• CAS Number: 1652-89-7
• PubChem SID: 162084883
• PubChem CID: 519279

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.269274
• LogD (pH = 7.4): 4.269274
• Log P: 4.269274
• Molar Refractivity: 41.8786 cm^3
• Polarizability: 15.884323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable

DETAILS

MP Biomedicals - 05219381

MP Biomedicals Rare Chemical collection