(2H3)methylphosphonoyl dichloride

• ChemBase ID: 174315
• Molecular Formular: CH3Cl2OP
• Molecular Mass: 132.913681
• Monoisotopic Mass: 131.92985671
• SMILES: O=P(Cl)(Cl)C
• Canonical SMILES: CP(=O)(Cl)Cl
• InChI: InChI=1S/CH3Cl2OP/c1-5(2,3)4/h1H3
• InChIKey: SCLFRABIDYGTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methylphosphonoyl dichloride
• IUPAC Traditional name: (^2H₃)methylphosphonoyl dichloride
• Synonyms: Methyl-d3-phosphonodichloridic Acid; Methyl-d3-phosphonyl Dichloride; Dichloro(methyl-d3)phosphine Oxide; Methyl-d3-phosphonic Dichloride

Database IDs

• CAS Number: 104801-17-4
• PubChem SID: 164230225
• PubChem CID: 71750601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7424308
• LogD (pH = 7.4): 0.7424308
• Log P: 0.7424308
• Molar Refractivity: 24.3214 cm^3
• Polarizability: 9.8704195 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326527

A labelled organophosphorus compound. It is an inhibitor of oxime-induced reactivation of carboxylesterase and is used in the preparation of oligonucleoside methylphosphonates.

REFERENCES

• Miller, P.S. et al.: Nucleic Acid. Res., 11, 5189 (1983)
• Maxwell, D.M. et al.: Chem. Res. Toxicol., 7, 428 (1983)