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Phenmedipham
CAS: 13684-63-4 | C16H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13684-63-4
Molecular Formula:
C16H16N2O4
Molecular Mass:
300.31 g/mol
Names and Synonyms:
Phenmedipham
Carbamic acid, N-(3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester
Carbanilic acid, m-hydroxy-, methyl ester, m-methylcarbanilate (ester)
Carbamic acid, (3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester
Carbanilic acid, m-methyl-, ester with methyl m-hydroxycarbanilate
Betanal
Phenmedipham
Methyl N-[3-[N′-(3′-methylphenyl)carbamoyloxy]phenyl]carbamate
Methyl m-hydroxycarbanilate m-methylcarbanilate
Methyl N-[3-[N-(3-methylphenyl)carbamoyloxy]phenyl]carbamate
3-(Carbomethoxyamino)phenyl 3-methylcarbanilate
3-[(Methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate
Fenmedifam
SN 38584
Synbetan P
Vangard
Stepham
Kemifam
Kemifam FL
Kontakt FCS
Methyl 3-(m-tolylcarbamoyl)carbanilate
Kontakt
Kontakt (herbicide)
Fenifan
3-((Methoxycarbonyl)amino)phenyl m-tolylcarbamate
Identifiers:
SMILES:
COC(O)=Nc1cccc(OC(O)=Nc2cccc(C)c2)c1
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)
Key Properties
Melting Point
143 °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)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 |
| Molar Refractivity | 84.70560000000005 | RDKit |
