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932702-07-3

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Basic Information
CAS No.: 932702-07-3
Name: tert-Butyl 6-bromobenzo[d]isothiazole-3-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 932702-07-3 (tert-Butyl 6-bromobenzo[d]isothiazole-3-carboxylate)
Formula: C12H12BrNO2S
Molecular Weight: 314.203
Synonyms: 6-Bromo-1,2-benzisothiazole-3-carboxylic acid 1,1-dimethylethyl ester;tert-Butyl 6-bromobenzo[d]isothiazole-3-carboxylate;
Density: 1.496 g/cm3
Boiling Point: 340.6 °C at 760 mmHg
Flash Point: 159.8 °C
PSA: 67.43000
LogP: 4.01410
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Specification

The tert-Butyl 6-bromobenzo[d]isothiazole-3-carboxylate, with the CAS registry number 932702-07-3, is also known as 6-Bromo-1,2-benzisothiazole-3-carboxylic acid 1,1-dimethylethyl ester. This chemical's molecular formula is C12H12BrNO2S and molecular weight is 314.20. What's more, its systematic name is called 1,2-Benzisothiazole-3-carboxylic acid, 6-bromo-, 1,1-dimethylethyl ester.

Physical properties about tert-Butyl 6-bromobenzo[d]isothiazole-3-carboxylate are: (1) ACD/LogP: 4.50; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 4.5; (4) ACD/LogD (pH 7.4): 4.5; (5) ACD/BCF (pH 5.5): 1544.28; (6) ACD/BCF (pH 7.4): 1544.29; (7) ACD/KOC (pH 5.5): 6669.41; (8) ACD/KOC (pH 7.4): 6669.44; (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: 1.621; (14) Molar Refractivity: 73.89 cm3; (15) Molar Volume: 209.8 cm3; (16) Surface Tension: 50 dyne/cm; (17) Density: 1.496 g/cm3; (18) Flash Point: 159.8 °C; (19) Enthalpy of Vaporization: 58.41 kJ/mol; (20) Boiling Point: 340.6 °C at 760 mmHg; (21) Vapour Pressure: 8.52E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)c1c2ccc(cc2sn1)Br
(2) InChI: InChI=1/C12H12BrNO2S/c1-12(2,3)16-11(15)10-8-5-4-7(13)6-9(8)17-14-10/h4-6H,1-3H3
(3) InChIKey: ULLIEAKUNMXLAM-UHFFFAOYAQ