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Molecule
1,3,5-Benzenetriamine, Hydrochloride (1:3)
CAS: 638-09-5 · C6H12Cl3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-09-5
- Molecular Formula
- C6H12Cl3N3
- Molecular Mass
- 232.54 g/mol
Identifiers
CAS Registry Number
638-09-5
SMILES
Cl.Cl.Cl.Nc1cc(N)cc(N)c1
InChI Key
GSPBVFMIOSWQJB-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3.3ClH/c7-4-1-5(8)3-6(9)2-4;;;/h1-3H,7-9H2;3*1H
Names and Synonyms
- 1,3,5-Benzenetriamine, Hydrochloride (1:3) Systematic Name
- 1,3,5-Benzenetriamine, hydrochloride (1:3) Synonym
- 1,3,5-Benzenetriamine, trihydrochloride Synonym
- 1,3,5-Triaminobenzene trihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.54 g/mol | CAS Common Chemistry |
| 232.54200000000003 g/mol | RDKit | |
| 232.542 g/mol | RDKit | |
| 232.533 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC=1C=C(N)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3.3ClH/c7-4-1-5(8)3-6(9)2-4;;;/h1-3H,7-9H2;3*1H | CAS Common Chemistry |
| InChI Key | InChIKey=GSPBVFMIOSWQJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 1,3,5-Benzenetriamine, hydrochloride (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.06 Ų | RDKit |
| LogP | 1.6986 | RDKit |
| Molar Refractivity | 61.4232 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.00968042399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 232.54 g/mol. Edit any field — others recompute live.
