2,2,3-trichloro-1,1,1-trifluoropropane

• ChemBase ID: 12149
• Molecular Formular: C3H2Cl3F3
• Molecular Mass: 201.4021896
• Monoisotopic Mass: 199.91741776
• SMILES: C(C(C(F)(F)F)(Cl)Cl)Cl
• Canonical SMILES: ClCC(C(F)(F)F)(Cl)Cl
• InChI: InChI=1S/C3H2Cl3F3/c4-1-2(5,6)3(7,8)9/h1H2
• InChIKey: OMMADTGFNSRNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7125-83-9
• MDL Number: MFCD01320783
• PubChem SID: 160975456
• PubChem CID: 2776868

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.358608
• LogD (pH = 7.4): 3.358608
• Log P: 3.358608
• Molar Refractivity: 31.2674 cm^3
• Polarizability: 11.886789 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C
• Refractive Index: 1.3940

Safety Information

• Storage Warning: OZONE DEPLETER
• TSCA Listed: false