1,1,2-trichloro-1-fluoroethane

• ChemBase ID: 12147
• Molecular Formular: C2H2Cl3F
• Molecular Mass: 151.3946832
• Monoisotopic Mass: 149.92061132
• SMILES: C(CCl)(Cl)(Cl)F
• Canonical SMILES: ClCC(Cl)(Cl)F
• InChI: InChI=1S/C2H2Cl3F/c3-1-2(4,5)6/h1H2
• InChIKey: ZKVMMSGRDBQIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-1-fluoroethane
• IUPAC Traditional name: 1,1,2-trichloro-1-fluoroethane
• Synonyms: 1-Fluoro-1,1,2-trichloroethane

Database IDs

• CAS Number: 811-95-0
• MDL Number: MFCD00042303
• PubChem SID: 160975454
• PubChem CID: 69937

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2044842
• LogD (pH = 7.4): 2.2044842
• Log P: 2.2044842
• Molar Refractivity: 26.432 cm^3
• Polarizability: 10.111134 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -104.7°C
• Boiling Point: 88°C
• Density: 1.4921

Safety Information

• Storage Warning: TOXIC, OZONE DEPLETER
• TSCA Listed: false

Product Information

• Purity: 97%