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| CAS No.: | 19155-88-5 |
|---|---|
| Name: | 2,1,3-Benzoxadiazole-5-carboxylic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H4N2O3 |
| Molecular Weight: | 164.12 |
| Synonyms: | 5-Benzofurazancarboxylicacid (8CI);Benzo[1,2,5]oxadiazole-5-carboxylic acid;Benzo[2,1,3]oxadiazole-5-carboxylic acid; |
| EINECS: | 670-648-2 |
| Density: | 1.558 g/cm3 |
| Melting Point: | 157-160 °C(lit.) |
| Boiling Point: | 359.987 °C at 760 mmHg |
| Flash Point: | 171.514 °C |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 76.22000 |
| LogP: | 0.92100 |
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Specification
The 2,1,3-Benzoxadiazole-5-carboxylic acid, with the cas registry number 19155-88-5, has the systematic name of Benzofurazan-5-carboxylic acid. It belongs to the following product categories: Heterocyclic Building Blocks; Laser DyesBuilding Blocks; Organic Electronics and Photonics; Oxadiazoles; Photonic and Optical Materials. And the molecular formula of the chemical is C7H4N2O3. When you are dealing with this chemical, be cautious not to breathe dust, and avoid contact with skin and eyes.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.91; (4)ACD/LogD (pH 7.4): -1.75; (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: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.22 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 39.5 cm3; (15)Molar Volume: 105.3 cm3; (16)Polarizability: 15.66×10-24cm3; (17)Surface Tension: 80.5 dyne/cm; (18)Density: 1.558 g/cm3; (19)Flash Point: 171.5 °C; (20)Enthalpy of Vaporization: 63.9 kJ/mol; (21)Boiling Point: 360 °C at 760 mmHg; (22)Vapour Pressure: 8.25E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc2nonc2c1
(2)InChI: InChI=1/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
(3)InChIKey: WZUFYJFTOVGJJT-UHFFFAOYAQ