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Molecule
Phenmedipham
CAS: 13684-63-4 · C16H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13684-63-4
- Molecular Formula
- C16H16N2O4
- Molecular Mass
- 300.31 g/mol
Identifiers
CAS Registry Number
13684-63-4
SMILES
COC(O)=Nc1cccc(OC(O)=Nc2cccc(C)c2)c1
InChI Key
IDOWTHOLJBTAFI-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
Names and Synonyms
- Phenmedipham Common Name
- Carbamic acid, N-(3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester Synonym
- Carbanilic acid, m-hydroxy-, methyl ester, m-methylcarbanilate (ester) Synonym
- Carbamic acid, (3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester Synonym
- Carbanilic acid, m-methyl-, ester with methyl m-hydroxycarbanilate Synonym
- Betanal Synonym
- Phenmedipham Synonym
- Methyl N-[3-[N′-(3′-methylphenyl)carbamoyloxy]phenyl]carbamate Synonym
- Methyl m-hydroxycarbanilate m-methylcarbanilate Synonym
- Methyl N-[3-[N-(3-methylphenyl)carbamoyloxy]phenyl]carbamate Synonym
- 3-(Carbomethoxyamino)phenyl 3-methylcarbanilate Synonym
- 3-[(Methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate Synonym
- Fenmedifam Synonym
- SN 38584 Synonym
- Synbetan P Synonym
- Vangard Synonym
- Stepham Synonym
- Kemifam Synonym
- Kemifam FL Synonym
- Kontakt FCS Synonym
- Methyl 3-(m-tolylcarbamoyl)carbanilate Synonym
- Kontakt Synonym
- Kontakt (herbicide) Synonym
- Fenifan Synonym
- 3-((Methoxycarbonyl)amino)phenyl m-tolylcarbamate 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)OC)NC2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Phenmedipham | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.64 Ų | RDKit |
| LogP | 3.811420000000002 | RDKit |
| 3.8114 | RDKit | |
| Molar Refractivity | 84.70560000000005 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
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.
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MW = 300.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2O4.
