2-chloro-2-(chlorodifluoromethoxy)-1,1,1-trifluoroethane

• ChemBase ID: 10440
• Molecular Formular: C3HCl2F5O
• Molecular Mass: 218.937456
• Monoisotopic Mass: 217.93246111
• SMILES: C(C(OC(F)(Cl)F)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)OC(Cl)(F)F
• InChI: InChI=1S/C3HCl2F5O/c4-1(2(6,7)8)11-3(5,9)10/h1H
• InChIKey: TZZWXBLENLGFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-(chlorodifluoromethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-chloro-2-(chlorodifluoromethoxy)-1,1,1-trifluoroethane
• Synonyms: 2-Chloro-2-(chlorodifluoromethoxy)-1,1,1-trifluoroethane

Database IDs

• MDL Number: MFCD03093761
• PubChem SID: 160973747
• PubChem CID: 3478954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7855518
• LogD (pH = 7.4): 3.7855518
• Log P: 3.7855518
• Molar Refractivity: 19.6372 cm^3
• Polarizability: 10.938629 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99+%