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Methylcarbamoyl Chloride
CAS: 6452-47-7 | C2H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6452-47-7
Molecular Formula:
C2H4ClNO
Molecular Mass:
93.51 g/mol
Names and Synonyms:
Methylcarbamoyl Chloride
Carbamic chloride, N-methyl-
Carbamoyl chloride, methyl-
Carbamic chloride, methyl-
N-Methylcarbamic chloride
Methylcarbamoyl chloride
N-Methylcarbamoyl chloride
NSC 133003
Methylcarbamic chloride
Methylaminoformyl chloride
Identifiers:
SMILES:
CN=C(O)Cl
InChI:
InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5)
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 | 93.51 g/mol | CAS Common Chemistry |
| 93.513 g/mol | RDKit | |
| 92.998141428 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=GRRYSIXDUIAUGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylcarbamoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.7690000000000001 | RDKit |
| Molar Refractivity | 21.840799999999994 | RDKit |
