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99073-88-8

Basic Information
CAS No.: 99073-88-8
Name: 2-BROMO-6-ETHOXYCARBONYLBENZOTHIAZOLE
Article Data: 14
Molecular Structure:
Molecular Structure of 99073-88-8 (2-BROMO-6-ETHOXYCARBONYLBENZOTHIAZOLE)
Formula: C10H8BrNO2S
Molecular Weight: 286.149
Synonyms: 2-Bromo-1,3-benzothiazole-6-carboxylicacid ethyl ester;2-Bromobenzothiazole-6-carboxylic acid ethyl ester;
Density: 1.618 g/cm3
Boiling Point: 377.583 °C at 760 mmHg
Flash Point: 182.156 °C
PSA: 67.43000
LogP: 3.23550
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Specification

The Ethyl 2-Bromobenzothiazole-6-carboxylate, with the CAS registry number 99073-88-8, is also known as 2-Bromobenzothiazole-6-carboxylic acid ethyl ester. This chemical's molecular formula is C10H8BrNO2S and molecular weight is 286.14. What's more, its systematic name is Ethyl 2-bromo-1,3-benzothiazole-6-carboxylate. 

Physical properties of Ethyl 2-Bromobenzothiazole-6-carboxylate are: (1)ACD/LogP: 3.547; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD; (pH 5.5): 3.55; (4)ACD/LogD; (pH 7.4): 3.55; (5)ACD/BCF; (pH 5.5): 292.47; (6)ACD/BCF; (pH 7.4): 292.47; (7)ACD/KOC; (pH 5.5): 2026.88; (8)ACD/KOC; (pH 7.4): 2026.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 64.667 cm3; (15)Molar Volume: 176.837 cm3; (16)Polarizability: 25.636×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.618 g/cm3; (19)Flash Point: 182.156 °C; (20)Enthalpy of Vaporization: 62.537 kJ/mol; (21)Boiling Point: 377.583 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccc2nc(Br)sc2c1
(2)Std. InChI: InChI=1S/C10H8BrNO2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3
(3)Std. InChIKey: JQZQKEZCRZNJPC-UHFFFAOYSA-N