Methyl 3-(diethylcarbamoyl)benzoate
Basic information
- CAS
126926-38-3- Standard SMILES
CCN(CC)C(=O)c1cccc(C(=O)OC)c1- InChIKey
IDCIKRQWQOPCOZ-UHFFFAOYSA-N- Molecular formula
- C13H17NO3
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.1208434
Names & identifiers
- Preferred name
- Methyl 3-(diethylcarbamoyl)benzoate
- IUPAC
- methyl 3-(diethylcarbamoyl)benzoate
- English name
- Methyl 3-(diethylcarbaMoyl)benzoate
- Molecular formula
- C13H17NO3
- Molecular weight
- 235.28
Names & synonyms
methyl 3-(diethylcarbamoyl)benzoate126926-38-33-[(Diethylamino)carbonyl]benzoic Acid Methyl EsterBenzoic acid, 3-((diethylamino)carbonyl)-, methyl esterMethyl 3-((diethylamino)carbonyl)benzoateDTXSID40155341methyl3-(diethylcarbamoyl)benzoateMFCD09234635SB77106BS-26572DB-1830683-[(Diethylamino)carbonyl]benzoicacid methyl ester
Show more names
Benzoic acid, 3-[(diethylamino)carbonyl]-, methyl ester
Database identifiers
- CAS
126926-38-3- PubChem CID
- 182772
- DTXSID
DTXSID40155341
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Boiling point
- 379.3 · 379.3±25.0 °C(Predicted)
- Density
- 1.091 · 1.091±0.06 g/cm3(Predicted)
- pka
- -1.87 · -1.87±0.70(Predicted)
- form
- Oil
- color
- Pale Yellow
Chemistry & industry
Applications
Uses3-[(Diethylamino)carbonyl]benzoic acid methyl ester is used in the synthetic preparation of internal standards in the determination of carboxylic acid metabolites of N,N-diethyl-m-toluamide compounds in rat urine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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