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5-Chloro-3-Methyl-2(1H)-Pyridinone
CAS: 58498-61-6 | C6H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58498-61-6
Molecular Formula:
C6H6ClNO
Molecular Weight:
143.573 g/mol
Names and Synonyms:
5-Chloro-3-Methyl-2(1H)-Pyridinone
5-Chloro-3-methylpyridin-2-ol
5-Chloro-3-methyl-2-pyridone
5-Chloro-3-methyl-2(1H)-pyridinone
2(1H)-Pyridone, 5-chloro-3-methyl-
2(1H)-Pyridinone, 5-chloro-3-methyl-
Identifiers:
SMILES:
Cc1cc(Cl)cnc1O
InChI:
InChI=1S/C6H6ClNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 143.573 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 143.013791492 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.7490200000000002 | RDKit |
molecular_mass | 143.57 g/mol | Legacy Database |
cas-canonical-smile | O=C1NC=C(Cl)C=C1C None | Legacy Database |
cas-inchi | InChI=1S/C6H6ClNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=CBGCPCNUPUGPIF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 162-163 °C @ Solvent: Benzene None | Legacy Database |
cas-name | 5-Chloro-3-methyl-2(1H)-pyridinone None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.64880000000001 | RDKit |