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Molecule
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
Identifiers
CAS Registry Number
79-44-7
SMILES
CN(C)C(=O)Cl
InChI Key
YIIMEMSDCNDGTB-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
Names and Synonyms
- Dimethylcarbamoyl Chloride Common Name
- Carbamic chloride, N,N-dimethyl- Synonym
- Carbamic chloride, dimethyl- Synonym
- Carbamoyl chloride, dimethyl- Synonym
- N,N-Dimethylcarbamic chloride Synonym
- Dimethylcarbamyl chloride Synonym
- N,N-Dimethylcarbamyl chloride Synonym
- N,N-Dimethylcarbamoyl chloride Synonym
- (Dimethylamino)carbonyl chloride Synonym
- Dimethylcarbamic acid chloride Synonym
- Dimethylcarbamoyl chloride Synonym
- N,N-Dimethylcarbamidoyl chloride Synonym
- (N,N-Dimethylamino)carbonyl chloride Synonym
- N,N-Dimethylcarbamic acid chloride Synonym
- Dimethylchloroformamide Synonym
- N,N-Dimethylchloroformamide Synonym
- NSC 122671 Synonym
- 1-Chloro-N,N-dimethylformamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.54 g/mol | CAS Common Chemistry |
| 107.53999999999999 g/mol | RDKit | |
| 107.537 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.168 g/cm3 @ 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.9068 | RDKit |
| Molar Refractivity | 24.935999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 107.013791492 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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| 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 = 107.54 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO.
