2-chloro-1-[difluoro(2H)methoxy]-1,1,2-trifluoro(2H)ethane

• ChemBase ID: 156439
• Molecular Formular: C3H2ClF5O
• Molecular Mass: 184.492396
• Monoisotopic Mass: 183.97143346
• SMILES: C(C(OC(F)F)(F)F)(F)Cl
• Canonical SMILES: FC(OC(C(Cl)F)(F)F)F
• InChI: InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
• InChIKey: JPGQOUSTVILISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[difluoro(^2H)methoxy]-1,1,2-trifluoro(^2H)ethane
• IUPAC Traditional name: 2-chloro-1-[difluoro(^2H)methoxy]-1,1,2-trifluoro(^2H)ethane
• Synonyms: Enflurane-d2; 2-Chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane-d2; 安氟醚-d2; 2-氯-1-(二氟甲氧基)-1,1,2-三氟乙烷-d2

Database IDs

• MDL Number: MFCD08702918
• PubChem SID: 162250577
• PubChem CID: 12713313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7992094
• LogD (pH = 7.4): 2.7992094
• Log P: 2.7992094
• Molar Refractivity: 23.0654 cm^3
• Polarizability: 8.941152 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57 °C(lit.)
• Density: 1.533 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 186.46 by atom % calculation
• Linear Formula: ClCDFCF2OCF2D