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

• ChemBase ID: 96891
• Molecular Formular: C4H6ClF3O
• Molecular Mass: 162.5380496
• Monoisotopic Mass: 162.00592715
• SMILES: O(CCCl)CC(F)(F)F
• Canonical SMILES: ClCCOCC(F)(F)F
• InChI: InChI=1S/C4H6ClF3O/c5-1-2-9-3-4(6,7)8/h1-3H2
• InChIKey: PSPSSKGNQJKXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-(2-chloroethoxy)-1,1,1-trifluoroethane
• Synonyms: 5-Chloro-1,1,1-trifluoro-3-oxapentane; 2-(2-Chloroethoxy)-1,1,1-trifluoroethane 97%

Database IDs

• CAS Number: 1537-70-8
• MDL Number: MFCD00462515
• PubChem SID: 162083535
• PubChem CID: 18464844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7441355
• LogD (pH = 7.4): 1.7441355
• Log P: 1.7441355
• Molar Refractivity: 27.8059 cm^3
• Polarizability: 10.444363 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C
• Density: 1.3034
• Refractive Index: 1.359

Safety Information

• Storage Warning: Irritant