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| CAS No.: | 50593-68-5 |
|---|---|
| Name: | 3-CHLORO-6-NITRO (1H)INDAZOLE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H4ClN3O2 |
| Molecular Weight: | 197.581 |
| Synonyms: | 3-Chloro-6-nitro-1H-indazole;3-Chloro-6-nitroindazole;NSC 84179;3-chloro-6-nitro-2H-indazole; |
| EINECS: | 256-631-9 |
| Density: | 1.661 g/cm3 |
| Melting Point: | 203-205 °C |
| Boiling Point: | 234.7 °C at 760 mmHg |
| Flash Point: | 95.7 °C |
| Hazard Symbols: | Xi |
| PSA: | 74.50000 |
| LogP: | 2.64770 |
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- Total:38 Page 1 of 1 1
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Specification
The 1H-Indazole,3-chloro-6-nitro-, with the CAS registry number 50593-68-5 and EINECS registry number 256-631-9, has the systematic name of 3-chloro-6-nitro-2H-indazole. It belongs to the following product categories: Halides and Fused Ring Systems. And the molecular formula of the chemical is C7H4ClN3O2.
The characteristics of 1H-Indazole,3-chloro-6-nitro- are as followings: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.99; (6)ACD/BCF (pH 7.4): 19.94; (7)ACD/KOC (pH 5.5): 297.02; (8)ACD/KOC (pH 7.4): 296.2; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.742; (14)Molar Refractivity: 48.06 cm3; (15)Molar Volume: 118.8 cm3; (16)Polarizability: 19.05×10-24cm3; (17)Surface Tension: 80.5 dyne/cm; (18)Density: 1.661 g/cm3; (19)Flash Point: 95.7 °C; (20)Enthalpy of Vaporization: 47.14 kJ/mol; (21)Boiling Point: 234.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0522 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1c(nnc1Cl)c2
(2)InChI: InChI=1/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
(3)InChIKey: IBTQINLHMGQUJU-UHFFFAOYAV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02166, | |
| mouse | LD50 | oral | 2200mg/kg (2200mg/kg) | Annales Pharmaceutiques Francaises. Vol. 42, Pg. 379, 1984. |