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CAS No.: | 62972-61-6 |
---|---|
Name: | 1H-Benzotriazole-7-carboxylic acid |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C7H5N3O2 |
Molecular Weight: | 163.136 |
Synonyms: | Benzotriazole-7-cooh;1H-Benzotriazole-4-carboxylic acid;2H-Benzotriazole-4-carboxylic acid;AC1O59HT;AKOS005152024; |
Density: | 1.617 g/cm3 |
Melting Point: | 261-263 °C (decomp) |
Boiling Point: | 455.9 °C at 760 mmHg |
Flash Point: | 229.5 °C |
PSA: | 78.87000 |
LogP: | 0.65610 |
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The 1H-Benzotriazole-7-carboxylic acid with CAS registry number of 62972-61-6 is also known as Benzotriazole-7-cooh. The IUPAC name is 2H-Benzotriazole-4-carboxylic acid. In addition, the formula is C7H5N3O2 and the molecular weight is 163.13.
Physical properties about 1H-Benzotriazole-7-carboxylic acid are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -2.35; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 41.64 cm3; (14)Molar Volume: 100.8 cm3; (15)Surface Tension: 102.8 dyne/cm; (16)Density: 1.617 g/cm3; (17)Flash Point: 229.5 °C; (18)Enthalpy of Vaporization: 75.43 kJ/mol; (19)Boiling Point: 455.9 °C at 760 mmHg; (20)Vapour Pressure: 4.18E-09 mmHg at 25 °C.
Preparation of 1H-Benzotriazole-7-carboxylic acid: it is prepared by reaction of 4-methyl-1H-benzotriazole. The reaction needs reagents K2Cr2O7, H2SO4 and the yield is about 57 %.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC2=NNN=C2C(=C1)C(=O)O
2. InChI: InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
3. InChIKey: KFJDQPJLANOOOB-UHFFFAOYSA-N