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Molecule
Benzenecarboximidamide, 4-Nitro-, Hydrochloride (1:1)
CAS: 15723-90-7 · C7H8ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15723-90-7
- Molecular Formula
- C7H8ClN3O2
- Molecular Mass
- 201.61 g/mol
Identifiers
CAS Registry Number
15723-90-7
SMILES
Cl.N=C(N)c1ccc([N+](=O)[O-])cc1
InChI Key
CJXJAUKCHHAJQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O2.ClH/c8-7(9)5-1-3-6(4-2-5)10(11)12;/h1-4H,(H3,8,9);1H
Names and Synonyms
- Benzenecarboximidamide, 4-Nitro-, Hydrochloride (1:1) Synonym
- Benzenecarboximidamide, 4-nitro-, hydrochloride (1:1) Synonym
- Benzamidine, p-nitro-, monohydrochloride Synonym
- Benzenecarboximidamide, 4-nitro-, monohydrochloride Synonym
- Benzamidine, p-nitro-, hydrochloride Synonym
- 4-Nitrobenzamidine hydrochloride Synonym
- p-Nitrobenzamidine monohydrochloride Synonym
- p-Nitrobenzamidine hydrochloride Synonym
- 4-Nitrophenylamidine hydrochloride Synonym
- 4-Nitrobenzimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.61 g/mol | CAS Common Chemistry |
| 201.613 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 |
| 1.3007 | RDKit | |
| Molar Refractivity | 51.36050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.030504176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 201.61 g/mol. Edit any field — others recompute live.
