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Molecule
2-Chloro-N-(1-Methylethyl)Acetamide
CAS: 2895-21-8 · C5H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2895-21-8
- Molecular Formula
- C5H10ClNO
- Molecular Mass
- 135.59 g/mol
Identifiers
CAS Registry Number
2895-21-8
SMILES
CC(C)N=C(O)CCl
InChI Key
GYPNJSBBOATUPK-UHFFFAOYSA-N
InChI
InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)
Names and Synonyms
- 2-Chloro-N-(1-Methylethyl)Acetamide Systematic Name
- Acetamide, 2-chloro-N-(1-methylethyl)- Synonym
- Acetamide, 2-chloro-N-isopropyl- Synonym
- 2-Chloro-N-(1-methylethyl)acetamide Synonym
- α-Chloro-N-isopropylacetamide Synonym
- 2-Chloro-N-isopropylacetamide Synonym
- N-Isopropylchloroacetamide Synonym
- N-Isopropyl-2-chloroacetamide Synonym
- NSC 165658 Synonym
- N-(Chloroacetyl)isopropylamine Synonym
- 2-Chloro-N-(propan-2-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.59 g/mol | CAS Common Chemistry |
| 135.594 g/mol | RDKit | |
| 135.591 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 135.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 135.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10ClNO.
