1,1,1-trichloro-2,2-difluoropropane

• ChemBase ID: 106861
• Molecular Formular: C3H3Cl3F2
• Molecular Mass: 183.4117264
• Monoisotopic Mass: 181.92683958
• SMILES: CC(F)(F)C(Cl)(Cl)Cl
• Canonical SMILES: CC(C(Cl)(Cl)Cl)(F)F
• InChI: InChI=1S/C3H3Cl3F2/c1-2(7,8)3(4,5)6/h1H3
• InChIKey: YXEBARDKWGXGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-2,2-difluoropropane
• IUPAC Traditional name: 1,1,1-trichloro-2,2-difluoropropane
• Synonyms: 2,2-DIFLUORO-1,1,1-TRICHLOROPROPANE

Database IDs

• CAS Number: 1112-05-6
• PubChem SID: 162092926
• PubChem CID: 14876272

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4610794
• LogD (pH = 7.4): 2.4610794
• Log P: 2.4610794
• Molar Refractivity: 31.5057 cm^3
• Polarizability: 11.861341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201669

MP Biomedicals Rare Chemical collection