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Molecule
1,3,5-Triazine-2,4,6-Triamine, Hydrobromide (1:?)
CAS: 29305-12-2 · C3H7BrN6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29305-12-2
- Molecular Formula
- C3H7BrN6
- Molecular Mass
- 207.04 g/mol
Identifiers
CAS Registry Number
29305-12-2
SMILES
Br.N=c1[nH]c(=N)[nH]c(=N)[nH]1
InChI Key
PVKCVCDTYNNNOG-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N6.BrH/c4-1-7-2(5)9-3(6)8-1;/h(H6,4,5,6,7,8,9);1H
Names and Synonyms
- 1,3,5-Triazine-2,4,6-Triamine, Hydrobromide (1:?) Synonym
- HM 41 Synonym
- 1,3,5-Triazine-2,4,6-triamine, hydrobromide (1:?) Synonym
- Melamine, hydrobromide Synonym
- 1,3,5-Triazine-2,4,6-triamine, hydrobromide Synonym
- MB 92G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.04 g/mol | CAS Common Chemistry |
| 207.03500000000005 g/mol | RDKit | |
| 207.035 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 |
| 118.92 Ų | RDKit | |
| LogP | -1.3127900000000001 | RDKit |
| -1.3128 | RDKit | |
| Molar Refractivity | 37.380199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.991556324 g/mol | RDKit |
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
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.
External Resources
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MW = 207.04 g/mol. Edit any field — others recompute live.
