Name: Ethanone, 1-(5-benzothiazolyl)- (9CI)
SKU: 90347-90-3

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Basic Information

Molecular Structure:
CAS No.:	90347-90-3
Name:	Ethanone, 1-(5-benzothiazolyl)- (9CI)

Formula:	C₉H₇NOS
Molecular Weight:	177.22298
Synonyms:	Ketone,5-benzothiazolyl methyl (7CI);
Density:	1.286 g/cm³
Boiling Point:	310.549 °C at 760 mmHg
Flash Point:	141.616 °C
PSA:	58.20000
LogP:	2.49890

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Specification

The 1-(5-Benzothiazolyl)ethanone is an organic compound with the formula C₉H₇NOS. The systematic name of this chemical is 1-(1,3-benzothiazol-5-yl)ethanone. With the CAS registry number 90347-90-3, it is also named as Ethanone, 1-(5-benzothiazolyl)- (9CI). The product's category is Benzothiazole.

Physical properties about 1-(5-Benzothiazolyl)ethanone are: (1)ACD/LogP: 1.86; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 8; (5)ACD/BCF (pH 7.4): 8; (6)ACD/KOC (pH 5.5): 148; (7)ACD/KOC (pH 7.4): 148; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 58.2 Å²; (11)Index of Refraction: 1.656; (12)Molar Refractivity: 50.599 cm³; (13)Molar Volume: 137.783 cm³; (14)Polarizability: 20.059×10^-24cm³; (15)Surface Tension: 54.054 dyne/cm; (16)Density: 1.286 g/cm³; (17)Flash Point: 141.616 °C; (18)Enthalpy of Vaporization: 55.139 kJ/mol; (19)Boiling Point: 310.549 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc2ncsc2cc1)C
(2)InChI: InChI=1/C9H7NOS/c1-6(11)7-2-3-9-8(4-7)10-5-12-9/h2-5H,1H3
(3)InChIKey: FCKINXPLWQMSSB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H7NOS/c1-6(11)7-2-3-9-8(4-7)10-5-12-9/h2-5H,1H3
(5)Std. InChIKey: FCKINXPLWQMSSB-UHFFFAOYSA-N