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Molecule
Benzoic Acid, 3,5-Diamino-, Hydrochloride (1:2)
CAS: 618-56-4 · C7H10Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-56-4
- Molecular Formula
- C7H10Cl2N2O2
- Molecular Mass
- 225.08 g/mol
Identifiers
CAS Registry Number
618-56-4
SMILES
Cl.Cl.Nc1cc(N)cc(C(=O)O)c1
InChI Key
IGPLRBRBTUNCRT-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 3,5-Diamino-, Hydrochloride (1:2) Synonym
- Benzoic acid, 3,5-diamino-, hydrochloride (1:2) Synonym
- Benzoic acid, 3,5-diamino-, dihydrochloride Synonym
- 3,5-Diaminobenzoic acid dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.08 g/mol | CAS Common Chemistry |
| 225.075 g/mol | RDKit | |
| 225.069 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.01193292 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 = 225.08 g/mol. Edit any field — others recompute live.
