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2-Chloro-5-Methyl-4-Pyridinamine
CAS: 79055-62-2 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79055-62-2
Molecular Formula:
C6H7ClN2
Molecular Weight:
142.58899999999997 g/mol
Names and Synonyms:
2-Chloro-5-Methyl-4-Pyridinamine
2-Chloro-5-methyl-pyridin-4-ylamine
2-Chloro-4-amino-5-methylpyridine
4-Amino-2-chloro-5-methylpyridine
2-Chloro-5-methyl-4-pyridinamine
4-Pyridinamine, 2-chloro-5-methyl-
Identifiers:
SMILES:
Cc1cnc(Cl)cc1N
InChI:
InChI=1S/C6H7ClN2/c1-4-3-9-6(7)2-5(4)8/h2-3H,1H3,(H2,8,9)
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.59 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NC=C(C(N)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7ClN2/c1-4-3-9-6(7)2-5(4)8/h2-3H,1H3,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CJGKOPNIXJWHKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115 °C None | Legacy Database |
| cas-name | 2-Chloro-5-methyl-4-pyridinamine None | Legacy Database |
| LogP | 1.6256199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.58899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.029775904 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 | 38.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.39640000000001 | RDKit |
