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2-Chloro-N-(1-Methylethyl)Acetamide
CAS: 2895-21-8 | C5H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2895-21-8
Molecular Formula:
C5H10ClNO
Molecular Mass:
135.59 g/mol
Names and Synonyms:
2-Chloro-N-(1-Methylethyl)Acetamide
Acetamide, 2-chloro-N-(1-methylethyl)-
Acetamide, 2-chloro-N-isopropyl-
2-Chloro-N-(1-methylethyl)acetamide
α-Chloro-N-isopropylacetamide
2-Chloro-N-isopropylacetamide
N-Isopropylchloroacetamide
N-Isopropyl-2-chloroacetamide
NSC 165658
N-(Chloroacetyl)isopropylamine
2-Chloro-N-(propan-2-yl)acetamide
Identifiers:
SMILES:
CC(C)N=C(O)CCl
InChI:
InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)
Key Properties
Melting Point
62 °C
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 | 135.59 g/mol | CAS Common Chemistry |
| 135.594 g/mol | RDKit | |
| 135.04509162 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GYPNJSBBOATUPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-(1-methylethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5901 | RDKit |
| Molar Refractivity | 35.919799999999995 | RDKit |
