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Molecule
Methylcarbamoyl Chloride
CAS: 6452-47-7 · C2H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6452-47-7
- Molecular Formula
- C2H4ClNO
- Molecular Mass
- 93.51 g/mol
Identifiers
CAS Registry Number
6452-47-7
SMILES
CN=C(O)Cl
InChI Key
GRRYSIXDUIAUGY-UHFFFAOYSA-N
InChI
InChI=1S/C2H4ClNO/c1-4-2(3)5/h1H3,(H,4,5)
Names and Synonyms
- Methylcarbamoyl Chloride Synonym
- Carbamic chloride, N-methyl- Synonym
- Carbamoyl chloride, methyl- Synonym
- Carbamic chloride, methyl- Synonym
- N-Methylcarbamic chloride Synonym
- Methylcarbamoyl chloride Synonym
- N-Methylcarbamoyl chloride Synonym
- NSC 133003 Synonym
- Methylcarbamic chloride Synonym
- Methylaminoformyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.51 g/mol | CAS Common Chemistry |
| 93.513 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 |
| 0.769 | RDKit | |
| Molar Refractivity | 21.840799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 92.998141428 g/mol | RDKit |
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 |
|---|
200 ppm
180
160
140
120
100
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40
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 = 93.51 g/mol. Edit any field — others recompute live.
