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

• ChemBase ID: 93333
• Molecular Formular: C4H5Cl2F3O
• Molecular Mass: 196.9831096
• Monoisotopic Mass: 195.9669548
• SMILES: O(C(C(F)Cl)(F)F)CCCl
• Canonical SMILES: ClCCOC(C(Cl)F)(F)F
• InChI: InChI=1S/C4H5Cl2F3O/c5-1-2-10-4(8,9)3(6)7/h3H,1-2H2
• InChIKey: AJZSRFYSFRHFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153738
• PubChem SID: 162080018
• PubChem CID: 2736472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5369408
• LogD (pH = 7.4): 2.5369408
• Log P: 2.5369408
• Molar Refractivity: 32.3998 cm^3
• Polarizability: 12.434371 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142°C

Safety Information

• Storage Warning: Irritant