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6-Chloro-3-Pyridinemethanamine
CAS: 97004-04-1 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97004-04-1
Molecular Formula:
C6H7ClN2
Molecular Mass:
142.59 g/mol
Names and Synonyms:
6-Chloro-3-Pyridinemethanamine
3-Pyridinemethanamine, 6-chloro-
6-Chloro-3-pyridinemethanamine
5-(Aminomethyl)-2-chloropyridine
2-Chloro-5-(aminomethyl)pyridine
(6-Chloro-3-pyridyl)methylamine
(2-Chloro-5-pyridyl)methylamine
6-Chloro-3-(aminomethyl)pyridine
((6-Chloropyridin-3-yl)methyl)amine
[(2-Chloropyridin-5-yl)methyl]amine
3-Aminomethyl-6-chloropyridine
(6-Chloropyridin-3-yl)methanamine
1-(6-Chloropyridin-3-yl)methanamine
Identifiers:
SMILES:
NCc1ccc(Cl)nc1
InChI:
InChI=1S/C6H7ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H,3,8H2
Key Properties
Boiling Point
112-114 °C @ Press: 2-3 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.029775904 g/mol | RDKit | |
| Boiling Point | 112-114 °C @ Press: 2-3 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H,3,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XPARFBOWIYMLMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-3-pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 1.1937 | RDKit |
| Molar Refractivity | 37.13840000000001 | RDKit |
