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CAS No.: | 500865-95-2 |
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Name: | 1-phenyl-1H-1,2,4-triazole-5-carboxylic acid |
Molecular Structure: | |
Formula: | C9H7N3O2 |
Molecular Weight: | 189.17 |
Synonyms: | NSC 609754;1-Phenyl-1H-1,2,4-triazole-5-carboxylic acid; |
Density: | 1.39 g/cm3 |
Boiling Point: | 439 °C at 760 mmHg |
Flash Point: | 219.3 °C |
PSA: | 68.01000 |
LogP: | 0.96550 |
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The 1H-1,2,4-Triazole-5-carboxylicacid, 1-phenyl- has the CAS registry number 500865-95-2. This chemical's molecular formula is C9H7N3O2 and molecular weight is 189.17. What's more, its systematic name is 1-phenyl-1H-1,2,4-triazole-5-carboxylic acid.
Physical properties of 1H-1,2,4-Triazole-5-carboxylicacid, 1-phenyl- are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 57.01 Å2; (7)Index of Refraction: 1.673; (8)Molar Refractivity: 50.69 cm3; (9)Molar Volume: 135.2 cm3; (10)Polarizability: 20.09×10-24cm3; (11)Surface Tension: 60.5 dyne/cm; (12)Density: 1.39 g/cm3; (13)Flash Point: 219.3 °C; (14)Enthalpy of Vaporization: 73.34 kJ/mol; (15)Boiling Point: 439 °C at 760 mmHg; (16)Vapour Pressure: 1.76E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ncnn2c1ccccc1
(2)InChI: InChI=1S/C9H7N3O2/c13-9(14)8-10-6-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
(3)InChIKey: TXUMGEBWOCUGIS-UHFFFAOYSA-N