1-chloroethyl phenyl carbonate

• ChemBase ID: 163665
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(OC(=O)OC(Cl)C)ccccc1
• Canonical SMILES: CC(OC(=O)Oc1ccccc1)Cl
• InChI: InChI=1S/C9H9ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: RLCSVIMOWLKELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroethyl phenyl carbonate
• IUPAC Traditional name: 1-chloroethyl phenyl carbonate
• Synonyms: 1-Chloroethyl Phenyl Carbonate; Phenyl 1-Chloroethyl Carbonate; Carbonic Acid 1-Chloroethyl Phenyl Ester

Database IDs

• CAS Number: 50972-20-8
• PubChem SID: 162257800
• PubChem CID: 13557093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0430877
• LogD (pH = 7.4): 3.0430877
• Log P: 3.0430877
• Molar Refractivity: 48.2957 cm^3
• Polarizability: 19.174799 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C176640

Carbonic Acid 1-Chloroethyl Phenyl Ester is an aryl chloroalkyl carbamate that is useful for the synthesis of carbamate pesticides and for the protection of a variety of amino groups, including amino acids.

REFERENCES

• Barcelo, G. et al.: Synthesis, 8, 627 (1986)