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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 Weight:
135.594 g/mol
Names and Synonyms:
2-Chloro-N-(1-Methylethyl)Acetamide
2-Chloro-N-(propan-2-yl)acetamide
N-(Chloroacetyl)isopropylamine
NSC 165658
N-Isopropyl-2-chloroacetamide
N-Isopropylchloroacetamide
2-Chloro-N-isopropylacetamide
α-Chloro-N-isopropylacetamide
2-Chloro-N-(1-methylethyl)acetamide
Acetamide, 2-chloro-N-isopropyl-
Acetamide, 2-chloro-N-(1-methylethyl)-
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)
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 135.59 g/mol | Legacy Database |
cas-canonical-smile | O=C(NC(C)C)CCl None | Legacy Database |
cas-inchi | InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8) None | Legacy Database |
cas-inchi-key | InChIKey=GYPNJSBBOATUPK-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 62 °C None | Legacy Database |
cas-name | 2-Chloro-N-(1-methylethyl)acetamide None | Legacy Database |
LogP | 1.5901 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 135.594 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 135.04509162 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.919799999999995 | RDKit |