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| CAS No.: | 194163-31-0 |
|---|---|
| Name: | 6-CYANO-1H-INDAZOLE-3-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H5N3O2 |
| Molecular Weight: | 187.158 |
| Synonyms: | 6-Cyano-1H-indazole-3-carboxylicacid;6-cyano-1H-indazole-3-carboxylic acid;1H-indazole-3-carboxylic acid, 6-cyano-; |
| Density: | 1.592 g/cm3 |
| Boiling Point: | 535.031 °C at 760 mmHg |
| Flash Point: | 277.377 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 89.77000 |
| LogP: | 1.13278 |
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Specification
The 1H-Indazole-3-carboxylicacid, 6-cyano-, with the CAS registry number 194163-31-0, has the systmatic name of 6-cyano-1H-indazole-3-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of this chemical is C9H5N3O2.
The physical properties of 1H-Indazole-3-carboxylicacid, 6-cyano- are as following: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 89.77 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 46.877 cm3; (15)Molar Volume: 117.553 cm3; (16)Polarizability: 18.583×10-24cm3; (17)Surface Tension: 103.89 dyne/cm; (18)Density: 1.592 g/cm3; (19)Flash Point: 277.377 °C; (20)Enthalpy of Vaporization: 85.402 kJ/mol; (21)Boiling Point: 535.031 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 1H-Indazole-3-carboxylicacid, 6-cyano-: This chemical can be prepared by 3-formyl-6-cyanoindazole. The reaction will need reagents NaClO2 and NaH2PO4.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc2c(c1)nnc2C(=O)O
(2)InChI: InChI=1/C9H5N3O2/c10-4-5-1-2-6-7(3-5)11-12-8(6)9(13)14/h1-3H,(H,11,12)(H,13,14)
(3)InChIKey: VVBNYLSPDQSTIM-UHFFFAOYAR