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| CAS No.: | 56406-50-9 |
|---|---|
| Name: | 3-NITROBENZAMIDINE HYDROCHLORIDE |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C7H8ClN3O2 |
| Molecular Weight: | 201.612 |
| Synonyms: | m-Nitrobenzamidine hydrochloride;3-Nitrobenzenecarboximidamide monohydrochloride;3-Nitrobenzamidine hydrochloride;Benzamidine, m-nitro-, hydrochloride; |
| EINECS: | 260-159-9 |
| Density: | 1.42g/cm3 |
| Melting Point: | 245-248 °C(lit.) |
| Boiling Point: | 301.7°C at 760 mmHg |
| Flash Point: | 136.3°C |
| Appearance: | Light yellow microcrystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 95.69000 |
| LogP: | 3.00410 |
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- Total:11 Page 1 of 1 1
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Specification
The Benzenecarboximidamide,3-nitro-, hydrochloride (1:1), with the CAS registry number 56406-50-9, is also known as m-Nitrobenzamidine hydrochloride. It belongs to the product categories of Imines/Amidines; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 260-159-9. This chemical's molecular formula is C7H8ClN3O2 and molecular weight is 201.61. What's more, its systematic name is IUPAC name is 3-nitrobenzenecarboximidamide hydrochloride. Its classification code is Drug/Therapeutic Agent.
Physical properties of Benzenecarboximidamide,3-nitro-, hydrochloride (1:1) are: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 1; (4)Exact Mass 201.030504; (5)MonoIsotopic Mass: 201.030504; (6)Topological Polar Surface Area: 95.7; (7)Heavy Atom Count: 13; (8)Formal Charge: 0; (9)Complexity: 199; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.
Uses of Benzenecarboximidamide,3-nitro-, hydrochloride (1:1): it can be used to produce 2-(3-nitro-phenyl)-pyrimidine-5-carboxylic acid methyl ester at the temperature of 100°C. It will need solvent dimethylformamide with the reaction time of 1 hour. The yield is about 82%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. What's more, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=N)N.Cl
(2)InChI: InChI=1S/C7H7N3O2.ClH/c8-7(9)5-2-1-3-6(4-5)10(11)12;/h1-4H,(H3,8,9);1H
(3)InChIKey: DKNQVJWYIUJWNC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 46500ug/kg (46.5mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 16, 1945. |