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Molecule
N-Methylol-Α-Chloroacetamide
CAS: 2832-19-1 · C3H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2832-19-1
- Molecular Formula
- C3H6ClNO2
- Molecular Mass
- 123.54 g/mol
Identifiers
CAS Registry Number
2832-19-1
SMILES
OCN=C(O)CCl
InChI Key
TXNSZCSYBXHETP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7)
Names and Synonyms
- N-Methylol-Α-Chloroacetamide Common Name
- Acetamide, 2-chloro-N-(hydroxymethyl)- Synonym
- Acetamide, α-chloro-N-(hydroxymethyl)- Synonym
- 2-Chloro-N-(hydroxymethyl)acetamide Synonym
- N-Methylol-2-chloroacetamide Synonym
- N-Methylolchloracetamide Synonym
- N-(Hydroxymethyl)-2-chloracetamide Synonym
- α-Chloro-N-(hydroxymethyl)acetamide Synonym
- N-(Hydroxymethyl)chloroacetamide Synonym
- Chloro-N-(hydroxymethyl)acetamide Synonym
- N-(Hydroxymethyl)-2-chloroacetamide Synonym
- N-Methylol-α-chloroacetamide Synonym
- N-Methylolchloroacetamide Synonym
- N-Methylol-α-chloracetamide Synonym
- NSC 9963 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.53899999999999 g/mol | RDKit | |
| 123.539 g/mol | RDKit | |
| 123.536 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCO)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=TXNSZCSYBXHETP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | N-Methylol-α-chloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 0.1314999999999999 | RDKit |
| 0.1315 | RDKit | |
| Molar Refractivity | 27.869599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 123.008706112 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 |
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200 ppm
180
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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 = 123.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO2.
