2-(2-BENZOTHIAZOLYL)-5-METHYLPHENOL

The Phenol,2-(2-benzothiazolyl)-5-methyl-, with the CAS registry number 56048-54-5, is also known as 2-(2-Hydroxy-4-methylphenyl)benzothiazole. This chemical's molecular formula is C₁₄H₁₁NOS and molecular weight is 241.31. What's more, its systematic name is 2-(1,3-Benzothiazol-2-yl)-5-methylphenol.

Physical properties of Phenol,2-(2-benzothiazolyl)-5-methyl- are: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.88; (5)ACD/BCF (pH 5.5): 3628.68; (6)ACD/BCF (pH 7.4): 2806.54; (7)ACD/KOC (pH 5.5): 12279.44; (8)ACD/KOC (pH 7.4): 9497.33; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.36 Å²; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 71.86 cm³; (15)Molar Volume: 186.2 cm³; (16)Polarizability: 28.49×10^-24 cm³; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.295 g/cm³; (19)Flash Point: 202.1 °C; (20)Enthalpy of Vaporization: 68.87 kJ/mol; (21)Boiling Point: 410.6 °C at 760 mmHg; (22)Vapour Pressure: 2.51E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-amino-benzenethiol and 2-hydroxy-4-methyl-benzoic acid by heating. This reaction will need reagent phosphorus trichloride and solvent toluene with the reaction time of 4 hours. The yield is about 90%.

Uses of Phenol,2-(2-benzothiazolyl)-5-methyl-: it can be used to produce 2-(2-methoxymethoxy-4-methyl-phenyl)-benzothiazole at the temperature of 0-20 °C. It will need reagent 1,8-diazabicyclo[5.4.0]undec-7-ene and solvent tetrahydrofuran. The yield is about 99%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc3ccc(c1nc2ccccc2s1)c(O)c3
(2)InChI: InChI=1/C14H11NOS/c1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
(3)InChIKey: DILRSGGQTSJRST-UHFFFAOYSA-N