1,1,2-trichloro-1,3,3,3-tetrafluoropropane

• ChemBase ID: 12148
• Molecular Formular: C3HCl3F4
• Molecular Mass: 219.3926528
• Monoisotopic Mass: 217.90799595
• SMILES: C(C(C(F)(F)F)Cl)(Cl)(Cl)F
• Canonical SMILES: ClC(C(Cl)(Cl)F)C(F)(F)F
• InChI: InChI=1S/C3HCl3F4/c4-1(2(5,6)7)3(8,9)10/h1H
• InChIKey: WFHFXEYKXJKYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-1,3,3,3-tetrafluoropropane
• IUPAC Traditional name: 1,1,2-trichloro-1,3,3,3-tetrafluoropropane
• Synonyms: 1,1,2-Trichloro-1,3,3,3-tetrafluoropropane

Database IDs

• CAS Number: 812-30-6
• MDL Number: MFCD04038362
• PubChem SID: 160975455
• PubChem CID: 2782428

CALCULATED PROPERTIES

• Acid pKa: 17.119446
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2193475
• LogD (pH = 7.4): 3.2193475
• Log P: 3.2193475
• Molar Refractivity: 31.5523 cm^3
• Polarizability: 11.970508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-87.3°C
• Density: 1.617

Safety Information

• Storage Warning: OZONE DEPLETER
• TSCA Listed: false

Product Information

• Purity: 97%