Back to Search
Methyl N-(3,4-Dichlorophenyl)Carbamate
CAS: 1918-18-9 | C8H7Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1918-18-9
Molecular Formula:
C8H7Cl2NO2
Molecular Mass:
220.06 g/mol
Names and Synonyms:
Methyl N-(3,4-Dichlorophenyl)Carbamate
Carbamic acid, N-(3,4-dichlorophenyl)-, methyl ester
Carbanilic acid, 3,4-dichloro-, methyl ester
Carbamic acid, (3,4-dichlorophenyl)-, methyl ester
NIA 2995
MCC (herbicide)
Methyl 3,4-dichlorocarbanilate
Methyl N-(3,4-dichlorophenyl)carbamate
Swep
Methyl 3,4-dichlorophenylcarbamate
MCC
3,4-Dichlorophenylcarbamic acid methyl ester
Identifiers:
SMILES:
COC(O)=Nc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
Key Properties
Melting Point
112-114 °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 | 220.06 g/mol | CAS Common Chemistry |
| 220.055 g/mol | RDKit | |
| 218.985383824 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WOZQBERUBLYCEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | Methyl N-(3,4-dichlorophenyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 3.1853000000000007 | RDKit |
| Molar Refractivity | 53.194800000000015 | RDKit |
