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CAS No.: | 78190-05-3 |
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Name: | 4-TETRAZOL-1-YL-BENZOIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H6N4O2 |
Molecular Weight: | 190.161 |
Synonyms: | 4-(1H-Tetrazol-1-yl)benzoic acid;4-(Tetrazol-1-yl)benzoic acid;4-(1,2,3,4-Tetraazolyl)benzoic acid; |
Density: | 1.53 g/cm3 |
Boiling Point: | 423.3 °C at 760 mmHg |
Flash Point: | 209.8 °C |
Hazard Symbols: | Xi |
PSA: | 80.90000 |
LogP: | 0.36050 |
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The Benzoic acid,4-(1H-tetrazol-1-yl)-, with the CAS registry number 78190-05-3, is also known as 4-(Tetrazol-1-yl)benzoic acid. This chemical's molecular formula is C8H6N4O2 and molecular weight is 190.16. What's more, its systematic name is 4-(1H-Tetrazol-1-yl)benzoic acid and it belongs to the product category of Piperazine Derivates.
Physical properties of Benzoic acid,4-(1H-tetrazol-1-yl)- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.02; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 69.9 Å2; (11)Index of Refraction: 1.724; (12)Molar Refractivity: 49.13 cm3; (13)Molar Volume: 123.8 cm3; (14)Polarizability: 19.47×10-24 cm3; (15)Surface Tension: 70.1 dyne/cm; (16)Density: 1.53 g/cm3; (17)Flash Point: 209.8 °C; (18)Enthalpy of Vaporization: 71.43 kJ/mol; (19)Boiling Point: 423.3 °C at 760 mmHg; (20)Vapour Pressure: 6.4E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)O)N2C=NN=N2
(2)InChI: InChI=1S/C8H6N4O2/c13-8(14)6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H,(H,13,14)
(3)InChIKey: DNFUQGMGGZFYPL-UHFFFAOYSA-N