Name: benzothiazoline
SKU: 4433-52-7

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Basic Information

Molecular Structure:
CAS No.:	4433-52-7
Name:	benzothiazoline
Article Data:	12

Formula:	C₇H₇NS
Molecular Weight:	137.205
Synonyms:	Benzothiazoline(6CI,7CI,8CI);benzothiazoline;2,3-dihydro-1,3-benzothiazole;
Density:	1.203 g/cm³
Melting Point:	115-125℃ (DEC.)
Boiling Point:	257.1 °C at 760 mmHg
Flash Point:	109.3 °C
PSA:	37.33000
LogP:	2.29970

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Specification

The CAS register number of Benzothiazole is 4433-52-7. It also can be called as benzothiazoline and the IUPAC name about this chemical is 2,3-dihydro-1,3-benzothiazole. The molecular formula about this chemical is C₇H₇NS and the molecular weight is 137.19928.

Physical properties about Benzothiazole are: (1)ACD/LogP: 1.43; (2)ACD/LogD (pH 5.5): 1.43; (3)ACD/LogD (pH 7.4): 1.43; (4)ACD/BCF (pH 5.5): 7.16; (5)ACD/BCF (pH 7.4): 7.17; (6)ACD/KOC (pH 5.5): 142.43; (7)ACD/KOC (pH 7.4): 142.58; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 28.54 Å²; (11)Index of Refraction: 1.632; (12)Molar Refractivity: 40.71 cm³; (13)Molar Volume: 114 cm³; (14)Polarizability: 16.14x10^-24cm³; (15)Surface Tension: 49 dyne/cm; (16)Density: 1.203 g/cm³; (17)Flash Point: 109.3 °C; (18)Enthalpy of Vaporization: 49.46 kJ/mol; (19)Boiling Point: 257.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0148 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2-amino-benzenethiol and formaldehyde. This reaction will need solvents of ethanol, H₂O. The reaction temperature is 70 °C. The yield is about 70%.

Benzothiazole can be prepared by 2-amino-benzenethiol and formaldehyde.

Uses of Benzothiazole: it can be used to produce 2-methylamino-benzenethiol. This reaction will need reagent of LiAlH₄ and solvent of diethyl ether. The reaction time is 12 hours with reaction temperature of 20 °C. The yield is about 69%.

Benzothiazole can be used to produce 2-methylamino-benzenethiol.

You can still convert the following datas into molecular structure:
(1)SMILES: S2c1ccccc1NC2
(2)InChI: InChI=1/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8H,5H2
(3)InChIKey: WOHLSTOWRAOMSG-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H7NS/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8H,5H2
(5)Std. InChIKey: WOHLSTOWRAOMSG-UHFFFAOYSA-N