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1,3,5-Triazine-2,4,6-Triamine, Hydrobromide (1:?)
CAS: 29305-12-2 | C3H7BrN6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29305-12-2
Molecular Formula:
C3H7BrN6
Molecular Mass:
207.04 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4,6-Triamine, Hydrobromide (1:?)
HM 41
1,3,5-Triazine-2,4,6-triamine, hydrobromide (1:?)
Melamine, hydrobromide
1,3,5-Triazine-2,4,6-triamine, hydrobromide
MB 92G
Identifiers:
SMILES:
Br.N=c1[nH]c(=N)[nH]c(=N)[nH]1
InChI:
InChI=1S/C3H6N6.BrH/c4-1-7-2(5)9-3(6)8-1;/h(H6,4,5,6,7,8,9);1H
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 | 207.04 g/mol | CAS Common Chemistry |
| 207.03500000000005 g/mol | RDKit | |
| 205.991556324 g/mol | RDKit | |
| Canonical SMILES | Br.N=1C(=NC(=NC1N)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N6.BrH/c4-1-7-2(5)9-3(6)8-1;/h(H6,4,5,6,7,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PVKCVCDTYNNNOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4,6-triamine, hydrobromide (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.91999999999999 Ų | RDKit |
| LogP | -1.3127900000000001 | RDKit |
| Molar Refractivity | 37.380199999999995 | RDKit |
