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Benzenecarboximidamide, 4-Nitro-, Hydrochloride (1:1)
CAS: 15723-90-7 | C7H8ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15723-90-7
Molecular Formula:
C7H8ClN3O2
Molecular Mass:
201.61 g/mol
Names and Synonyms:
Benzenecarboximidamide, 4-Nitro-, Hydrochloride (1:1)
Benzenecarboximidamide, 4-nitro-, hydrochloride (1:1)
Benzamidine, p-nitro-, monohydrochloride
Benzenecarboximidamide, 4-nitro-, monohydrochloride
Benzamidine, p-nitro-, hydrochloride
4-Nitrobenzamidine hydrochloride
p-Nitrobenzamidine monohydrochloride
p-Nitrobenzamidine hydrochloride
4-Nitrophenylamidine hydrochloride
4-Nitrobenzimidamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H7N3O2.ClH/c8-7(9)5-1-3-6(4-2-5)10(11)12;/h1-4H,(H3,8,9);1H
Key Properties
Melting Point
290.6-293.6 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.61 g/mol | CAS Common Chemistry |
| 201.613 g/mol | RDKit | |
| 201.030504176 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O2.ClH/c8-7(9)5-1-3-6(4-2-5)10(11)12;/h1-4H,(H3,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=CJXJAUKCHHAJQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290.6-293.6 °C (decomp) | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 4-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.01 Ų | RDKit |
| LogP | 1.30067 | RDKit |
| Molar Refractivity | 51.36050000000001 | RDKit |
