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| CAS No.: | 167626-64-4 |
|---|---|
| Name: | 3-(1H-1,2,4-TRIAZOL-1-YL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C9H7N3O2 |
| Molecular Weight: | 189.17 |
| Synonyms: | 3-(1,2,4-Triazolyl)benzoicacid; |
| Density: | 1.39g/cm3 |
| Melting Point: | 262 °C |
| Boiling Point: | 449.856 °C at 760 mmHg |
| Flash Point: | 225.865 °C |
| PSA: | 68.01000 |
| LogP: | 0.96550 |
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Specification
The Benzoic acid,3-(1H-1,2,4-triazol-1-yl)-, with CAS registry number 167626-64-4, belongs to the following product categories: (1)Acids and Derivatives; (2)Heterocycles. It has the systematic name of 3-(1H-1,2,4-triazol-1-yl)benzoic acid. And the chemical formula of this chemical is C9H7N3O2.
Physical properties of Benzoic acid,3-(1H-1,2,4-triazol-1-yl)-: (1)ACD/LogP: 1.00; (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): 2; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 68.01 Å2; (11)Index of Refraction: 1.673; (12)Molar Refractivity: 50.69 cm3; (13)Molar Volume: 135.219 cm3; (14)Polarizability: 20.095×10-24cm3; (15)Surface Tension: 60.567 dyne/cm; (16)Density: 1.399 g/cm3; (17)Flash Point: 225.865 °C; (18)Enthalpy of Vaporization: 74.676 kJ/mol; (19)Boiling Point: 449.856 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cccc(c1)n2cncn2
(2)InChI: InChI=1/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,(H,13,14)
(3)InChIKey: SZKWCOCFEIVCAB-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,(H,13,14)
(5)Std. InChIKey: SZKWCOCFEIVCAB-UHFFFAOYSA-N