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Molecule
Desmedipham
CAS: 13684-56-5 · C16H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13684-56-5
- Molecular Formula
- C16H16N2O4
- Molecular Mass
- 300.31 g/mol
Identifiers
CAS Registry Number
13684-56-5
SMILES
CCOC(O)=Nc1cccc(OC(O)=Nc2ccccc2)c1
InChI Key
WZJZMXBKUWKXTQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Desmedipham Common Name
- Carbamic acid, N-[3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester Synonym
- Carbanilic acid, m-hydroxy-, ethyl ester, carbanilate (ester) Synonym
- Carbamic acid, [3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester Synonym
- Ethyl m-hydroxycarbanilate carbanilate Synonym
- EP 475 Synonym
- Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate Synonym
- Desmedipham Synonym
- 3-Ethoxycarbonylaminophenyl N-phenylcarbamate Synonym
- Betanex Synonym
- EP 475 (pesticide) Synonym
- Synbetan D Synonym
- DMP Stefes Synonym
- SN 38107 Synonym
- Destor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.31 g/mol | CAS Common Chemistry |
| 300.314 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 |
| 3.8931 | RDKit | |
| Molar Refractivity | 84.58560000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 300.111006992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 300.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2O4.
