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CAS No.: | 26725-51-9 |
---|---|
Name: | 4-HYDROXYBENZOTRIAZOLE |
Molecular Structure: | |
Formula: | C6H5N3O |
Molecular Weight: | 135.125 |
Synonyms: | 1H-Benzotriazol-4-ol(8CI,9CI);Benzotriazol-4-ol (7CI);4-Hydroxybenzotriazole; |
Density: | 1.557 g/cm3 |
Melting Point: | 224 °C (dec.) |
Boiling Point: | 473.027 °C at 760 mmHg |
Flash Point: | 239.878 °C |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36 |
PSA: | 61.80000 |
LogP: | 0.66350 |
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This chemical is called 1H-Benzotriazol-4-ol, and its CAS registry number is 26725-51-9. With the molecular formula of C6H5N3O, its molecular weight is 135.12. Additionally, its product categories are API Intermediates; Benzotriazoles; Building Blocks; Heterocyclic Building Blocks. It should be sealed in the cool and dry plcace, away from oxides.
Other characteristics of the 1H-Benzotriazol-4-ol can be summarised as followings: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 164; (8)ACD/KOC (pH 7.4): 92; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.8 Å2; (13)Index of Refraction: 1.786; (14)Molar Refractivity: 36.593 cm3; (15)Molar Volume: 86.749 cm3; (16)Polarizability: 14.506×10-24cm3; (17)Surface Tension: 99.556 dyne/cm; (18)Density: 1.558 g/cm3; (19)Flash Point: 239.878 °C; (20)Enthalpy of Vaporization: 76.419 kJ/mol; (21)Boiling Point: 473.027 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Oc2cccc1nnnc12
2.InChI: InChI=1/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
3.InChIKey: JMTMSDXUXJISAY-UHFFFAOYAH