BENZOTRIAZOL-1-YL-ACETIC ACID

The 1H-Benzotriazole-1-aceticacid is an organic compound with the formula C₈H₇N₃O₂. The IUPAC name of this chemical is 2-(benzotriazol-1-yl)acetic acid. With the CAS registry number 4144-64-3, it is also named as 1H-1,2,3-Benzotriazole-1-acetic acid.

Physical properties about 1H-Benzotriazole-1-aceticacid are: (1)ACD/LogP: -1.88; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 57.01 Å²; (10)Index of Refraction: 1.701; (11)Molar Refractivity: 46.08 cm³; (12)Molar Volume: 119 cm³; (13)Polarizability: 18.26×10^-24cm³; (14)Surface Tension: 65.3 dyne/cm; (15)Density: 1.48 g/cm³; (16)Flash Point: 212.2 °C; (17)Enthalpy of Vaporization: 71.91 kJ/mol; (18)Boiling Point: 427.2 °C at 760 mmHg; (19)Vapour Pressure: 4.65E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by benzotriazol-1-yl-acetic acid ethyl ester. This reaction will need reagent 5 M aq. NaOH and solvent dioxane. The reaction time is 2 hours by heating. The yield is about 95%.

Uses of 1H-Benzotriazole-1-aceticacid: it can be used to produce 1-benzooxazol-2-ylmethyl-1H-benzotriazole at temperature of 170 °C. It will need reagent PPA with reaction time of 4 hours. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cn2nnc1ccccc12
(2)InChI: InChI=1/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13)
(3)InChIKey: QOXXZTPKJWPIDK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13)
(5)Std. InChIKey: QOXXZTPKJWPIDK-UHFFFAOYSA-N