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Molecule
Methyl N-(3,4-Dichlorophenyl)Carbamate
CAS: 1918-18-9 · C8H7Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1918-18-9
- Molecular Formula
- C8H7Cl2NO2
- Molecular Mass
- 220.06 g/mol
Identifiers
CAS Registry Number
1918-18-9
SMILES
COC(O)=Nc1ccc(Cl)c(Cl)c1
InChI Key
WOZQBERUBLYCEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)
Names and Synonyms
- Methyl N-(3,4-Dichlorophenyl)Carbamate Systematic Name
- Carbamic acid, N-(3,4-dichlorophenyl)-, methyl ester Synonym
- Carbanilic acid, 3,4-dichloro-, methyl ester Synonym
- Carbamic acid, (3,4-dichlorophenyl)-, methyl ester Synonym
- NIA 2995 Synonym
- MCC (herbicide) Synonym
- Methyl 3,4-dichlorocarbanilate Synonym
- Methyl N-(3,4-dichlorophenyl)carbamate Synonym
- Swep Synonym
- Methyl 3,4-dichlorophenylcarbamate Synonym
- MCC Synonym
- 3,4-Dichlorophenylcarbamic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.06 g/mol | CAS Common Chemistry |
| 220.055 g/mol | RDKit | |
| 220.049 g/mol | chempirical lib | |
| 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 |
| 3.1853 | RDKit | |
| Molar Refractivity | 53.194800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 218.985383824 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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20
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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.
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MW = 220.06 g/mol. Edit any field — others recompute live.
