1-Methyl-1H-benzotriazole-5-methanol (120321-72-4)

The 1-Methyl-1H-benzotriazole-5-methanol with the CAS number 120321-72-4 is also called 1H-1,2,3-benzotriazole-5-methanol, 1-methyl-. Both the systematic name and IUPAC name are (1-methylbenzotriazol-5-yl)methanol. Its molecular formula is C₈H₉N₃O.

The properties of the chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 22.847; (5)ACD/KOC (pH 7.4): 22.848; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 50.94 Å²; (10)Index of Refraction: 1.668; (11)Molar Refractivity: 45.043 cm³; (12)Molar Volume: 120.875 cm³; (13)Polarizability: 17.857×10^-24cm³; (14)Surface Tension: 52.537 dyne/cm; (15)Enthalpy of Vaporization: 65.676 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c2ccc(cc2nn1)CO
(2)InChI: InChI=1/C8H9N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-4,12H,5H2,1H3
(3)InChIKey: HVLCKOBNGNRDPT-UHFFFAOYAZ