2-chloro-1,1,2-trifluoro-1-methoxyethane

• ChemBase ID: 94614
• Molecular Formular: C3H4ClF3O
• Molecular Mass: 148.5114696
• Monoisotopic Mass: 147.99027709
• SMILES: O(C(C(F)Cl)(F)F)C
• Canonical SMILES: COC(C(Cl)F)(F)F
• InChI: InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3
• InChIKey: KKXBMWAROXAWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,2-trifluoro-1-methoxyethane
• IUPAC Traditional name: 2-chloro-1,1,2-trifluoro-1-methoxyethane
• Synonyms: 2-Chloro-1,1,2-trifluoro-1-methoxyethane; 1-Chloro-1,2,2-trifluoro-3-oxabutane; 2-Chloro-1,1,2-trifluoroethyl methyl ether 97%

Database IDs

• CAS Number: 425-87-6
• MDL Number: MFCD00039335
• PubChem SID: 162081268
• PubChem CID: 9877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8724511
• LogD (pH = 7.4): 1.8724511
• Log P: 1.8724511
• Molar Refractivity: 23.0565 cm^3
• Polarizability: 8.739018 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -92°C
• Boiling Point: 69-71.5°C
• Flash Point: 66°C
• Density: 1.363
• Refractive Index: 1.334

Safety Information

• Storage Warning: Toxic/Irritant