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5-Bromo-2-Pyridinemethanamine
CAS: 173999-23-0 | C6H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173999-23-0
Molecular Formula:
C6H7BrN2
Molecular Mass:
187.04 g/mol
Names and Synonyms:
5-Bromo-2-Pyridinemethanamine
2-Pyridinemethanamine, 5-bromo-
5-Bromo-2-pyridinemethanamine
[(5-Bromopyridin-2-yl)methyl]amine
(5-Bromopyridin-2-yl)methanamine
[(5-Bromo-2-pyridyl)methyl]amine
1-(5-Bromopyridin-2-yl)methanamine
Identifiers:
SMILES:
NCc1ccc(Br)cn1
InChI:
InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
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 | 187.04 g/mol | CAS Common Chemistry |
| 185.979260324 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUIXMWKVLPXKGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-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 | 1.3028 | RDKit |
| Molar Refractivity | 39.82840000000001 | RDKit |
