1,1,1,2,2-pentachloro-2-fluoroethane

• ChemBase ID: 128856
• Molecular Formular: C2Cl5F
• Molecular Mass: 220.2848032
• Monoisotopic Mass: 217.84266662
• SMILES: C(C(Cl)(Cl)Cl)(F)(Cl)Cl
• Canonical SMILES: ClC(C(Cl)(Cl)F)(Cl)Cl
• InChI: InChI=1S/C2Cl5F/c3-1(4,5)2(6,7)8
• InChIKey: KQKBWZDTYSQPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentachloro-2-fluoroethane
• IUPAC Traditional name: pentachlorofluoroethane
• Synonyms: Pentachloromonofluoroethane; CFC-111; R-111; Pentachlorofluoroethane

Database IDs

• CAS Number: 29756-45-4
• PubChem SID: 162223159
• PubChem CID: 61107
• Wikipedia Title: Pentachlorofluoroethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1151505
• LogD (pH = 7.4): 3.1151505
• Log P: 3.1151505
• Molar Refractivity: 37.0432 cm^3
• Polarizability: 14.104863 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101.5°C
• Boiling Point: 135°C