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Benzoic Acid, 3,5-Diamino-, Hydrochloride (1:2)
CAS: 618-56-4 | C7H10Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-56-4
Molecular Formula:
C7H10Cl2N2O2
Molecular Mass:
225.08 g/mol
Names and Synonyms:
Benzoic Acid, 3,5-Diamino-, Hydrochloride (1:2)
Benzoic acid, 3,5-diamino-, hydrochloride (1:2)
Benzoic acid, 3,5-diamino-, dihydrochloride
3,5-Diaminobenzoic acid dihydrochloride
Identifiers:
SMILES:
Cl.Cl.Nc1cc(N)cc(C(=O)O)c1
InChI:
InChI=1S/C7H8N2O2.2ClH/c8-5-1-4(7(10)11)2-6(9)3-5;;/h1-3H,8-9H2,(H,10,11);2*1H
Key Properties
Melting Point
185 °C (decomp) @ Solvent: Water
CAS Common Chemistry
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 | 225.08 g/mol | CAS Common Chemistry |
| 225.075 g/mol | RDKit | |
| 224.01193292 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C=1C=C(N)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2.2ClH/c8-5-1-4(7(10)11)2-6(9)3-5;;/h1-3H,8-9H2,(H,10,11);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=IGPLRBRBTUNCRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-diamino-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | 1.3928 | RDKit |
| Molar Refractivity | 56.722100000000005 | RDKit |
