1,1,1,2-tetrachloro-2-fluoro-2-methoxyethane

• ChemBase ID: 99035
• Molecular Formular: C3H3Cl4FO
• Molecular Mass: 215.8657232
• Monoisotopic Mass: 213.89220366
• SMILES: O(C(C(Cl)(Cl)Cl)(Cl)F)C
• Canonical SMILES: COC(C(Cl)(Cl)Cl)(Cl)F
• InChI: InChI=1S/C3H3Cl4FO/c1-9-3(7,8)2(4,5)6/h1H3
• InChIKey: WMHOLVCTBNVLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrachloro-2-fluoro-2-methoxyethane
• IUPAC Traditional name: 1,1,1,2-tetrachloro-2-fluoro-2-methoxyethane
• Synonyms: Methyl 1-fluoro-1,2,2,2-tetrachloroethyl ether; 2-Fluoro-2-methoxy-1,1,1,2-tetrachloroethane

Database IDs

• CAS Number: 37021-34-4
• PubChem SID: 162085336
• PubChem CID: 11009340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7545307
• LogD (pH = 7.4): 2.7545307
• Log P: 2.7545307
• Molar Refractivity: 38.3669 cm^3
• Polarizability: 14.677557 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57°C/18mm
• Refractive Index: 1.4570

Safety Information

• Storage Warning: Irritant