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CAS No.: | 34114-12-0 |
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Name: | 4-(2H-1,2,3,4-TETRAAZOL-5-YL)BENZOIC ACID |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C8H6N4O2 |
Molecular Weight: | 190.161 |
Synonyms: | 4-(1H-Tetrazol-5-yl)benzoic acid;5-(4-Carboxyphenyl)tetrazole;Benzoic acid, p-tetrazol-5-yl- (6CI);Benzoic acid, p-1H-tetrazol-5-yl- (8CI);Benzoicacid, 4-(1H-tetrazol-5-yl)- (9CI);5-(p-Carboxyphenyl)tetrazole;NSC 282009;4-(2H-Tetrazol-5-yl)benzoic acid; |
Density: | 1.518 g/cm3 |
Melting Point: | 248-250 °C |
Boiling Point: | 467.5 °C at 760 mmHg |
Flash Point: | 236.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 91.76000 |
LogP: | 0.56490 |
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The Benzoic acid,4-(2H-tetrazol-5-yl)-, with the CAS registry number 34114-12-0, is also known as 5-(4-Carboxyphenyl)tetrazole. This chemical's molecular formula is C8H6N4O2 and molecular weight is 190.16. What's more, its systematic name is 4-(2H-Tetrazol-5-yl)benzoic acid.
Physical properties of Benzoic acid,4-(2H-tetrazol-5-yl)- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): -2.34; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.9 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 46.48 cm3; (15)Molar Volume: 125.2 cm3; (16)Polarizability: 18.42×10-24 cm3; (17)Surface Tension: 89.1 dyne/cm; (18)Density: 1.518 g/cm3; (19)Flash Point: 236.5 °C; (20)Enthalpy of Vaporization: 76.86 kJ/mol; (21)Boiling Point: 467.5 °C at 760 mmHg; (22)Vapour Pressure: 1.53E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=NNN=N2)C(=O)O
(2)InChI: InChI=1S/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
(3)InChIKey: GEKBULKUEADYRB-UHFFFAOYSA-N