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Desmedipham
CAS: 13684-56-5 | C16H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13684-56-5
Molecular Formula:
C16H16N2O4
Molecular Mass:
300.31 g/mol
Names and Synonyms:
Desmedipham
Carbamic acid, N-[3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester
Carbanilic acid, m-hydroxy-, ethyl ester, carbanilate (ester)
Carbamic acid, [3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester
Ethyl m-hydroxycarbanilate carbanilate
EP 475
Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate
Desmedipham
3-Ethoxycarbonylaminophenyl N-phenylcarbamate
Betanex
EP 475 (pesticide)
Synbetan D
DMP Stefes
SN 38107
Destor
Identifiers:
SMILES:
CCOC(O)=Nc1cccc(OC(O)=Nc2ccccc2)c1
InChI:
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)
Key Properties
Melting Point
120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.31 g/mol | CAS Common Chemistry |
| 300.314 g/mol | RDKit | |
| 300.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC(=C1)NC(=O)OCC)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Desmedipham | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.64 Ų | RDKit |
| LogP | 3.8931000000000013 | RDKit |
| Molar Refractivity | 84.58560000000004 | RDKit |
