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24807-55-4

Basic Information
CAS No.: 24807-55-4
Name: 3-Nitro-1,2,4-triazole
Article Data: 19
Molecular Structure:
Molecular Structure of 24807-55-4 (3-Nitro-1,2,4-triazole)
Formula: C2H2N4O2
Molecular Weight: 114.063
Synonyms: 1H-1,2,4-Triazole, 3-nitro-;s-Triazole, 3-nitro-;3-Nitro-2H-1,2,4-triazole;AC1L3KCX;3-Nitro-H'-1,2,4-Triazole;3-Nitro-1H-1,2,4-triazole;AC1Q1Y91;AC1Q1Y8V;NSC133107;
EINECS: 246-468-1
Density: 1.727 g/cm3
Melting Point: 212-214 °C
Boiling Point: 409.4 °C at 760 mmHg
Flash Point: 201.4 °C
Solubility: Slightly soluble in water
Appearance: White or light yellow powder
Hazard Symbols: IrritantXi, HarmfulXn
Risk Codes: 36/37/38-20/21/22
Safety: 22-24/25-36-26
PSA: 87.39000
LogP: 0.23610
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Specification

The 3-Nitro-1,2,4-triazole with CAS registry number of 24807-55-4 is also known as 1H-1,2,4-Triazole, 3-nitro-. The IUPAC name is 5-Nitro-1H-1,2,4-triazole. It belongs to product categories of Nitro; Fine Chemical & Intermediates; Nucleotides and Nucleosides; Biochemistry; Condensation & Active Esterification; Condensing Agents (DNA / RNA Synthesis); Nucleosides, Nucleotides & Related Reagents; Protecting Agents, Phosphorylating Agents & Condensing Agents; Synthetic Organic Chemistry; Bases & Related Reagents; Nucleotides; Building Blocks; Heterocyclic Building Blocks; Triazoles. Its EINECS registry number is 246-468-1. In addition, the formula is C2H2N4O2 and the molecular weight is 114.06. This chemical is a white or light yellow powder and should be stored at the temperature of 0-6 °C away from oxidizing agents.

Physical properties about 3-Nitro-1,2,4-triazole are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 23.41 cm3; (14)Molar Volume: 66 cm3; (15)Surface Tension: 103.5 dyne/cm; (16)Density: 1.727 g/cm3; (17)Flash Point: 201.4 °C; (18)Enthalpy of Vaporization: 66.15 kJ/mol; (19)Boiling Point: 409.4 °C at 760 mmHg; (20)Vapour Pressure: 6.54E-07 mmHg at 25 °C.

Preparation of 3-Nitro-1,2,4-triazole: it is prepared by reaction of 1H-[1,2,4]triazol-3-ylamine. The reaction needs reagents conc HNO3, NaNO2 and solvent H2O at the temperature of -2~10 °C for 3 hours under stirring. The yield is about 70%.

3-Nitro-1,2,4-triazole is prepared by reaction of 1H-[1,2,4]triazol-3-ylamine.

Uses of 3-Nitro-1,2,4-triazole: it is used to produce (3-nitro-[1,2,4]triazol-1-yl)-methanol by reaction with formaldehyde. The reaction occurs with solvent H2O for 5 hours. The yield is about 81%.

3-Nitro-1,2,4-triazole is used to produce (3-nitro-[1,2,4]triazol-1-yl)-methanol by reaction with formaldehyde.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. Avoid contact with skin and eyes. Avoid contact with skin and eyes and do not breathe dust. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=NNC(=N1)[N+](=O)[O-]
2. InChI: InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
3. InChIKey: KUEFXPHXHHANKS-UHFFFAOYSA-N