1-n-Butylbenzotriazole

The 1-n-Butylbenzotriazole is an organic compound with the formula C₁₀H₁₃N₃. The systematic name of this chemical is 1-butyl-1H-benzotriazole. With the CAS registry number 708-43-0, it is also named as 1H-1,2,3-benzotriazole, 1-butyl-. The molecular weight is 175.23032.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.91; (6)ACD/BCF (pH 7.4): 60.92; (7)ACD/KOC (pH 5.5): 659.31; (8)ACD/KOC (pH 7.4): 659.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 53.41 cm³; (15)Molar Volume: 155.8 cm³; (16)Polarizability: 21.17×10^-24 cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 139.1 °C; (20)Enthalpy of Vaporization: 52.51 kJ/mol; (21)Boiling Point: 306.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0014 mmHg at 25°C.

Preparation of 1-n-Butylbenzotriazole: It can be obtained by 1H-benzotriazole and 1-bromo-butane. This reaction needs reagents cetyltrimethylammonium bromide and aq. NaOH at temperature of 20 °C. The reaction time is 48 hours. The yield is 35%.

People can use the following data to convert to the molecule structure. 
1. SMILES:n1nn(c2ccccc12)CCCC
2. InChI:InChI=1/C10H13N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h4-7H,2-3,8H2,1H3 
3. InChIKey:IDXCVQOKCGDSOR-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C10H13N3/c1-2-3-8-13-10-7-5-4-6-9(10)11-12-13/h4-7H,2-3,8H2,1H3 
5. Std. InChIKey:IDXCVQOKCGDSOR-UHFFFAOYSA-N