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Molecule
N-Ethyl-N-Methylcarbamic Chloride
CAS: 42252-34-6 · C4H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42252-34-6
- Molecular Formula
- C4H8ClNO
- Molecular Mass
- 121.57 g/mol
Identifiers
CAS Registry Number
42252-34-6
SMILES
CCN(C)C(=O)Cl
InChI Key
XZVYDRLPXWFRIS-UHFFFAOYSA-N
InChI
InChI=1S/C4H8ClNO/c1-3-6(2)4(5)7/h3H2,1-2H3
Names and Synonyms
- N-Ethyl-N-Methylcarbamic Chloride Common Name
- Carbamic chloride, N-ethyl-N-methyl- Synonym
- Carbamic chloride, ethylmethyl- Synonym
- N-Ethyl-N-methylcarbamic chloride Synonym
- N-Ethyl-N-methylcarbamoyl chloride Synonym
- N-Methyl-N-ethylcarbamyl chloride Synonym
- Ethylmethylcarbamoyl chloride Synonym
- Ethyl(methyl)carbamic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.57 g/mol | CAS Common Chemistry |
| 121.567 g/mol | RDKit | |
| 121.564 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)N(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8ClNO/c1-3-6(2)4(5)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZVYDRLPXWFRIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-N-methylcarbamic chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.2969 | RDKit |
| 1.42 | chempirical lib | |
| Molar Refractivity | 29.55299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 121.029441556 g/mol | RDKit |
| Boiling Point | 88-89 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 121.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO.
