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56048-53-4

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Basic Information
CAS No.: 56048-53-4
Name: 2-(2-BENZOTHIAZOLYL)-6-METHYLPHENOL
Article Data: 11
Molecular Structure:
Molecular Structure of 56048-53-4 (2-(2-BENZOTHIAZOLYL)-6-METHYLPHENOL)
Formula: C14H11NOS
Molecular Weight: 241.313
Synonyms: 2-(2-Hydroxy-3-methylphenyl)benzothiazole;2-(2'-Hydroxy-3'-methylphenyl)benzothiazole;2-(1,3-Benzothiazol-2-yl)-6-methylphenol;
Density: 1.295 g/cm3
Boiling Point: 414.6 °C at 760 mmHg
Flash Point: 204.6 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 61.36000
LogP: 3.97730
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Specification

The Phenol,2-(2-benzothiazolyl)-6-methyl-, with the CAS registry number 56048-53-4, is also known as 2-(2-Hydroxy-3-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)-6-methylphenol.

Physical properties of Phenol,2-(2-benzothiazolyl)-6-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): 4.92; (5)ACD/BCF (pH 5.5): 3634.6; (6)ACD/BCF (pH 7.4): 3105.51; (7)ACD/KOC (pH 5.5): 12299.48; (8)ACD/KOC (pH 7.4): 10509.03; (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: 204.6 °C; (20)Enthalpy of Vaporization: 69.35 kJ/mol; (21)Boiling Point: 414.6 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-amino-benzenethiol and 2-hydroxy-3-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 91%.

Phenol,2-(2-benzothiazolyl)-6-methyl- can be prepared by 2-amino-benzenethiol and 2-hydroxy-3-methyl-benzoic acid by heating

You can still convert the following datas into molecular structure:
(1)SMILES: Cc3cccc(c1nc2ccccc2s1)c3O
(2)InChI: InChI=1/C14H11NOS/c1-9-5-4-6-10(13(9)16)14-15-11-7-2-3-8-12(11)17-14/h2-8,16H,1H3
(3)InChIKey: NABPZMVNQIEOIO-UHFFFAOYSA-N