CAS No.163269-30-5,Bethoxazin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	163269-30-5
Name:	Bethoxazin

Formula:	C₁₁H₉NO₂S₂
Molecular Weight:	251.33
Synonyms:	3-(Benzo[b]thien-2-yl)-5,6-dihydro-1,4,2-oxathiazine4-oxide;Bethogard;Bethoguard;Bethoxazin;Microban Additive GBF;
EINECS:	431-030-6
Density:	1.581 g/cm³
Boiling Point:	452.334 °C at 760 mmHg
Flash Point:	227.364 °C
Hazard Symbols:	T,N
Risk Codes:	23-41-48/22-50/53
Safety:	26-36/39-45-57-60-61
PSA:	86.11000
LogP:	2.64310

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Specification

This chemical is called Bethoxazin, and its ystematic name is 3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide. With the molecular formula of C₁₁H₉NO₂S₂, its molecular weight is 251.32. In addition, the CAS registry number of this chemical is 163269-30-5.

Other characteristics of the Bethoxazin can be summarised as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 16; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 254; (8)ACD/KOC (pH 7.4): 254; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 86.11 Å²; (13)Index of Refraction: 1.779; (14)Molar Refractivity: 66.624 cm³; (15)Molar Volume: 158.991 cm³; (16)Polarizability: 26.412×10^-24cm³; (17)Surface Tension: 75.554 dyne/cm; (18)Density: 1.581 g/cm³; (19)Flash Point: 227.364 °C; (20)Enthalpy of Vaporization: 68.42 kJ/mol; (21)Boiling Point: 452.334 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S3CCO\N=C3\c1sc2ccccc2c1
(2)InChI: InChI=1/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2
(3)InChIKey: NRAYWXLNSHEHQO-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2
(5)Std. InChIKey: NRAYWXLNSHEHQO-UHFFFAOYSA-N