CAS 65009-00-9 Phenyl diethylcarbamate (HCID 567781)

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Basic information

CAS: 65009-00-9
Standard SMILES: CCN(CC)C(=O)Oc1ccccc1
InChIKey: XOIJDIYJCTXRQR-UHFFFAOYSA-N
Molecular formula: C11H15NO2
Average molar mass: 193.24 g/mol
Monoisotopic mass: 193.11027872

Names & identifiers

Preferred name: Phenyl diethylcarbamate
IUPAC: phenyl N,N-diethylcarbamate
English name: DIETHYL-CARBAMIC ACID PHENYL ESTER
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

Phenyl diethylcarbamate65009-00-9DTXSID50340827Carbamic acid, N,N-diethyl-, phenyl esterRefChem:369677DTXCID70291908XOIJDIYJCTXRQR-UHFFFAOYSA-Nphenyl N,N-diethylcarbamateDiethyl-carbamic acid phenyl esterMFCD00594379N,N-DiethylphenylcarbamatePhenyldiethylcarbamate

Show more names

Phenyl diethylcarbamate #SCHEMBL5623546SCHEMBL7474953HMS1703L05AKOS000594450HS-3930F044211

Database identifiers

CAS: 65009-00-9
PubChem CID: 567781
DTXSID: DTXSID50340827
Nikkaji: J781.890D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 86 · 86-87 °C(Solvent: Dichloromethane)
Boiling point: 104 · 104-107 °C(Press: 1 Torr)
Density: 1.051 · 1.051±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: -1.64 · -1.640±0.70(predicted)

Chemistry & industry

Applications

UsesDiethyl Carbamic Acid Phenyl Ester-13C6 is an intermediate in the synthesis of o-Cresol-13C6 (C781912). Isotope labelled o-Cresol is a compound used as a disinfectant and have also been used as antiseptic in surgery.