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CAS No.: | 73096-39-6 |
---|---|
Name: | 3-(2H-TETRAZOL-5-YL)-BENZOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H6N4O2 |
Molecular Weight: | 190.161 |
Synonyms: | Benzoicacid, 3-(1H-tetrazol-5-yl)- (9CI);3-(1H-Tetrazol-5-yl)benzoic acid;3-(5-Tetrazolyl)benzoic acid;5-(m-Carboxyphenyl)tetrazole;NSC 338094; |
Density: | 1.518 g/cm3 |
Melting Point: | 284-286 °C |
Boiling Point: | 496.4 °C at 760 mmHg |
Flash Point: | 254 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 91.76000 |
LogP: | 0.56490 |
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The Benzoic acid,3-(2H-tetrazol-5-yl)-, also known as ST079730, is the organic compound with the formula C8H6N4O2. With the CAS registry number 73096-39-6, its IUPAC name is 3-(2H-tetrazol-5-yl)benzoic acid.
Physical properties of Benzoic acid,3-(2H-tetrazol-5-yl)-: (1)ACD/LogP: 1.60; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.664; (10)Molar Refractivity: 46.48 cm3; (11)Molar Volume: 125.2 cm3; (12)Surface Tension: 89.1 dyne/cm; (13)Density: 1.518 g/cm3; (14)Flash Point: 254 °C; (15)Enthalpy of Vaporization: 80.47 kJ/mol; (16)Boiling Point: 496.4 °C at 760 mmH; (17)Vapour Pressure: 1.14E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C2=NNN=N2
(2)InChI: InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
(3)InChIKey: MIERACSHCALJOM-UHFFFAOYSA-N