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1,2-Benzisothiazole-3-carboxylicacid, 6-bromo- (677304-75-5)

Identification
Name:1,2-Benzisothiazole-3-carboxylicacid, 6-bromo-
Synonyms:6-Bromo-1,2-benzisothiazole-3-carboxylicacid;6-Bromobenzo[d]isothiazole-3-carboxylic acid;
CAS:677304-75-5
Molecular Formula: C8H4 Br N O2 S
Molecular Weight: 258.09
InChI: InChI=1/C8H4BrNO2S/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)
Molecular Structure: (C8H4BrNO2S) 6-Bromo-1,2-benzisothiazole-3-carboxylicacid;6-Bromobenzo[d]isothiazole-3-carboxylic acid;
Properties
Density:1.912
Refractive index:1.753
Specification:

The 6-Bromo-1,2-benzisothiazole-3-carboxylic acid with cas registry number of 677304-75-5, is also named 6-Bromo-1,2-benzisothiazole-3-carboxylicacid; 6-Bromobenzo[d]isothiazole-3-carboxylic acid.

Physical properties of 6-Bromo-1,2-benzisothiazole-3-carboxylic acid: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.07; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 78.43 Å2; (12)Index of Refraction: 1.753; (13)Molar Refractivity: 55.19 cm3; (14)Molar Volume: 134.9 cm3; (15)Polarizability: 21.87×10-24cm3; (16)Surface Tension: 77.9 dyne/cm; (17)Enthalpy of Vaporization: 61.29 kJ/mol; (18)Vapour Pressure: 4.09E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:c1cc2c(cc1Br)snc2C(=O)O; (2)InChI:InChI=1/C8H4BrNO2S/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12); (3)InChIKey:FWQJCLJQWQXNTD-UHFFFAOYAT; (4)Std. InChI:InChI=1S/C8H4BrNO2S/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12); (5)Std. InChIKey:FWQJCLJQWQXNTD-UHFFFAOYSA-N.

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