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2,1,3-Benzoxadiazole-5-carboxylic acid

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Name

2,1,3-Benzoxadiazole-5-carboxylic acid

EINECS 670-648-2
CAS No. 19155-88-5 Density 1.558 g/cm3
PSA 76.22000 LogP 0.92100
Solubility N/A Melting Point 157-160 °C(lit.)
Formula C7H4N2O3 Boiling Point 359.987 °C at 760 mmHg
Molecular Weight 164.12 Flash Point 171.514 °C
Transport Information N/A Appearance White to light yellow crystal powder
Safety 22-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 19155-88-5 (2,1,3-Benzoxadiazole-5-carboxylic acid) Hazard Symbols IrritantXi
Synonyms

5-Benzofurazancarboxylicacid (8CI);Benzo[1,2,5]oxadiazole-5-carboxylic acid;Benzo[2,1,3]oxadiazole-5-carboxylic acid;

Article Data 7

2,1,3-Benzoxadiazole-5-carboxylic acid 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

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