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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 Weight:
123.53899999999999 g/mol
Names and Synonyms:
N-Methylol-Α-Chloroacetamide
NSC 9963
N-Methylol-α-chloracetamide
N-Methylolchloroacetamide
N-Methylol-α-chloroacetamide
N-(Hydroxymethyl)-2-chloroacetamide
Chloro-N-(hydroxymethyl)acetamide
N-(Hydroxymethyl)chloroacetamide
α-Chloro-N-(hydroxymethyl)acetamide
N-(Hydroxymethyl)-2-chloracetamide
N-Methylolchloracetamide
N-Methylol-2-chloroacetamide
2-Chloro-N-(hydroxymethyl)acetamide
Acetamide, α-chloro-N-(hydroxymethyl)-
Acetamide, 2-chloro-N-(hydroxymethyl)-
Identifiers:
SMILES:
OCN=C(O)CCl
InChI:
InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.53899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.008706112 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1314999999999999 | RDKit |
| molecular_mass | 123.54 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NCO)CCl None | Legacy Database |
| cas-inchi | InChI=1S/C3H6ClNO2/c4-1-3(7)5-2-6/h6H,1-2H2,(H,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=TXNSZCSYBXHETP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102 °C None | Legacy Database |
| cas-name | N-Methylol-α-chloroacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.869599999999995 | RDKit |
