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932702-33-5

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Basic Information
CAS No.: 932702-33-5
Name: 6-hydroxybenzo[d]isothiazole-3-carboxylic acid
Molecular Structure:
Molecular Structure of 932702-33-5 (6-hydroxybenzo[d]isothiazole-3-carboxylic acid)
Formula: C8H5NO3S
Molecular Weight: 195.199
Synonyms: 6-Hydroxybenzo[d]isothiazole-3-carboxylic acid;6-Hydroxy-1,2-benzisothiazole-3-carboxylic acid;
Density: 1.665 g/cm3
Boiling Point: 354.8 °C at 760 mmHg
Flash Point: 168.4 °C
PSA: 98.66000
LogP: 1.70010
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Specification

The systematic name of 6-Hydroxybenzo[d]isothiazole-3-carboxylic acid is 1,2-Benzisothiazole-3-carboxylic acid, 6-hydroxy-. With the CAS registry number 932702-33-5, it is also named as 6-Hydroxy-1,2-benzisothiazole-3-carboxylic acid. In addition, its molecular formula is C8H5NO3S and its molecular weight is 195.20. 

The other characteristics of 6-Hydroxybenzo[d]isothiazole-3-carboxylic acid can be summarized as: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 4; (8)H bond donors: 2; (9)Freely Rotating Bonds: 2; (10)Polar Surface Area: 98.66 Å2; (11)Index of Refraction: 1.784; (12)Molar Refractivity: 49.38 cm3; (13)Molar Volume: 117.2 cm3; (14)Polarizability: 19.57×10-24cm3; (15)Surface Tension: 94.6 dyne/cm; (16)Density: 1.665 g/cm3; (17)Flash Point: 168.4 °C; (18)Enthalpy of Vaporization: 63.3 kJ/mol; (19)Boiling Point: 354.8 °C at 760 mmHg; (20)Vapour Pressure: 1.2E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1cc2c(cc1O)snc2C(=O)O
(2)InChI:InChI=1/C8H5NO3S/c10-4-1-2-5-6(3-4)13-9-7(5)8(11)12/h1-3,10H,(H,11,12)
(3)InChIKey:JULYSCCVGQZALO-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C8H5NO3S/c10-4-1-2-5-6(3-4)13-9-7(5)8(11)12/h1-3,10H,(H,11,12)
(5)Std. InChIKey:JULYSCCVGQZALO-UHFFFAOYSA-N