1,1,2-trichloro-1,2-difluoro-2-methoxyethane

• ChemBase ID: 99036
• Molecular Formular: C3H3Cl3F2O
• Molecular Mass: 199.4111264
• Monoisotopic Mass: 197.9217542
• SMILES: O(C(C(Cl)(Cl)F)(F)Cl)C
• Canonical SMILES: COC(C(Cl)(Cl)F)(Cl)F
• InChI: InChI=1S/C3H3Cl3F2O/c1-9-3(6,8)2(4,5)7/h1H3
• InChIKey: OBEMXOBUAQYSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trichloro-1,2-difluoro-2-methoxyethane
• IUPAC Traditional name: 1,1,2-trichloro-1,2-difluoro-2-methoxyethane
• Synonyms: 1,2-Difluoro-2-methoxy-1,1,2-trichloroethane; Methyl 1,2-difluoro-1,2,2-trichloroethyl ether

Database IDs

• CAS Number: 37021-32-2
• PubChem SID: 162085337
• PubChem CID: 45075652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5478442
• LogD (pH = 7.4): 2.5478442
• Log P: 2.5478442
• Molar Refractivity: 33.5321 cm^3
• Polarizability: 12.698371 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/90mm
• Flash Point: none°C
• Refractive Index: 1.4077

Safety Information

• Storage Warning: Irritant