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936923-58-9

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Basic Information
CAS No.: 936923-58-9
Name: Ethyl 5-bromobenzo[d]isothiazole-3-carboxylate
Molecular Structure:
Molecular Structure of 936923-58-9 (Ethyl 5-bromobenzo[d]isothiazole-3-carboxylate)
Formula: C10H8BrNO2S
Molecular Weight: 286.149
Synonyms: Ethyl 5-bromo-1,2-benzothiazole-3-carboxylate;
Density: 1.618 g/cm3
Boiling Point: 323.3 °C at 760 mmHg
Flash Point: 149.3 °C
PSA: 67.43000
LogP: 3.23550
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  • Ethyl 5-bromobenzo[d]isothiazole-3-carboxylate

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  • 1,2-Benzisothiazole-3-carboxylicacid, 5-bromo-, ethyl ester

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Specification

The Ethyl 5-bromobenzo[d]isothiazole-3-carboxylate, with cas registry number 936923-58-9, has the systematic name of 1,2-benzisothiazole-3-carboxylic acid, 5-bromo-, ethyl ester. Besides this, it is also called Ethyl 5-bromo-1,2-benzothiazole-3-carboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 456.12; (6)ACD/BCF (pH 7.4): 456.13; (7)ACD/KOC (pH 5.5): 2785.96; (8)ACD/KOC (pH 7.4): 2785.97; (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: 64.66 cm3; (15)Molar Volume: 176.8 cm3; (16)Polarizability: 25.63×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Enthalpy of Vaporization: 56.52 kJ/mol; (19)Vapour Pressure: 0.000265 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCOC(=O)c1c2cc(ccc2sn1)Br
(2)InChI: InChI=1/C10H8BrNO2S/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(3)InChIKey: SKRZNSLSIGQHEG-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H8BrNO2S/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(5)Std. InChIKey: SKRZNSLSIGQHEG-UHFFFAOYSA-N