(2-bromoethoxy)phosphonoyl dichloride

• ChemBase ID: 162882
• Molecular Formular: C2H4BrCl2O2P
• Molecular Mass: 241.835721
• Monoisotopic Mass: 239.85093336
• SMILES: BrCCOP(=O)(Cl)Cl
• Canonical SMILES: BrCCOP(=O)(Cl)Cl
• InChI: InChI=1S/C2H4BrCl2O2P/c3-1-2-7-8(4,5)6/h1-2H2
• InChIKey: NYKRTKYIPKOPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethoxy)phosphonoyl dichloride
• IUPAC Traditional name: 2-bromoethoxyphosphonoyl dichloride
• Synonyms: Phosphorodichloridic Acid 2-Bromoethyl Ester; 2-Bromoethyl Dichlorophosphate; 2-Bromoethyl Phosphorodichloridate; β-Bromoethyl Phosphoric Acid Dichloride; β-Bromoethyl Phosphoryl Dichloride; β-Bromoethylphosphoryl Dichloride

Database IDs

• CAS Number: 4167-02-6
• PubChem SID: 162257017
• PubChem CID: 4684632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7386346
• LogD (pH = 7.4): 1.7386346
• Log P: 1.7386346
• Molar Refractivity: 38.6044 cm^3
• Polarizability: 15.57237 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Liquid
• Boiling Point: 75-78°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B684280

A phosphorylating agent.

REFERENCES

• Sartori: Chem. Rev., 48, (1951)
• Nachmansohn, et al.: Adv. Enzymology, 12, 259 (1951)