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Molecule
6-Chloro-3-Pyridinemethanamine
CAS: 97004-04-1 · C6H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97004-04-1
- Molecular Formula
- C6H7ClN2
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
97004-04-1
SMILES
NCc1ccc(Cl)nc1
InChI Key
XPARFBOWIYMLMY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H,3,8H2
Names and Synonyms
- 6-Chloro-3-Pyridinemethanamine Systematic Name
- 3-Pyridinemethanamine, 6-chloro- Synonym
- 6-Chloro-3-pyridinemethanamine Synonym
- 5-(Aminomethyl)-2-chloropyridine Synonym
- 2-Chloro-5-(aminomethyl)pyridine Synonym
- (6-Chloro-3-pyridyl)methylamine Synonym
- (2-Chloro-5-pyridyl)methylamine Synonym
- 6-Chloro-3-(aminomethyl)pyridine Synonym
- ((6-Chloropyridin-3-yl)methyl)amine Synonym
- [(2-Chloropyridin-5-yl)methyl]amine Synonym
- 3-Aminomethyl-6-chloropyridine Synonym
- (6-Chloropyridin-3-yl)methanamine Synonym
- 1-(6-Chloropyridin-3-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.586 g/mol | chempirical lib | |
| 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 |
| 38.38 Ų | chempirical lib | |
| LogP | 1.1937 | RDKit |
| 1.18 | chempirical lib | |
| Molar Refractivity | 37.13840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 142.029775904 g/mol | RDKit |
| Boiling Point | 112-114 °C @ 2-3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
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MW = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2.
