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Dimethylcarbamoyl Chloride
CAS: 79-44-7 | C3H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-44-7
Molecular Formula:
C3H6ClNO
Molecular Mass:
107.54 g/mol
Names and Synonyms:
Dimethylcarbamoyl Chloride
Carbamic chloride, N,N-dimethyl-
Carbamic chloride, dimethyl-
Carbamoyl chloride, dimethyl-
N,N-Dimethylcarbamic chloride
Dimethylcarbamyl chloride
N,N-Dimethylcarbamyl chloride
N,N-Dimethylcarbamoyl chloride
(Dimethylamino)carbonyl chloride
Dimethylcarbamic acid chloride
Dimethylcarbamoyl chloride
N,N-Dimethylcarbamidoyl chloride
(N,N-Dimethylamino)carbonyl chloride
N,N-Dimethylcarbamic acid chloride
Dimethylchloroformamide
N,N-Dimethylchloroformamide
NSC 122671
1-Chloro-N,N-dimethylformamide
Identifiers:
SMILES:
CN(C)C(=O)Cl
InChI:
InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Melting Point
-33 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 107.54 g/mol | CAS Common Chemistry |
| 107.53999999999999 g/mol | RDKit | |
| 107.013791492 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.168 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylcarbamoyl_chloride | CAS Common Chemistry |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIIMEMSDCNDGTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33 °C | CAS Common Chemistry |
| Name | Dimethylcarbamoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 0.9068 | RDKit |
| Molar Refractivity | 24.935999999999993 | RDKit |
