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3-Amino-2-Chloropyridine
CAS: 6298-19-7 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6298-19-7
Molecular Formula:
C5H5ClN2
Molecular Weight:
128.562 g/mol
Names and Synonyms:
3-Amino-2-Chloropyridine
2-Chloro-3-pyridylamine
NSC 45407
2-Chloropyridin-3-ylamine
2-Chloro-3-pyridineamine
2-Chloro-3-aminopyridine
3-Amino-2-chloropyridine
2-Chloro-3-pyridinamine
Pyridine, 3-amino-2-chloro-
3-Pyridinamine, 2-chloro-
Identifiers:
SMILES:
Nc1cccnc1Cl
InChI:
InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2
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 | 128.562 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 128.01412584 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.3172 | RDKit |
molecular_mass | 128.56 g/mol | Legacy Database |
cas-canonical-smile | ClC1=NC=CC=C1N None | Legacy Database |
cas-inchi | InChI=1S/C5H5ClN2/c6-5-4(7)2-1-3-8-5/h1-3H,7H2 None | Legacy Database |
cas-inchi-key | InChIKey=MEQBJJUWDCYIAB-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 78-79 °C None | Legacy Database |
cas-name | 3-Amino-2-chloropyridine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.659400000000005 | RDKit |