5-Bromo-benzo[d]isothiazole-3-carboxylic acid supplier

Name
5-Bromo-benzo[d]isothiazole-3-carboxylic acid
EINECS
CAS No. 677304-78-8
Article Data5
CAS DataBase
Density 1.912 g/cm³
Solubility
Melting Point
Formula C₈H₄BrNO₂S
Boiling Point 337.5 °C at 760 mmHg
Molecular Weight 258.095
Flash Point 157.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Bromo-benzo[d]isothiazole-3-carboxylic acid;
PSA 78.43000
LogP 2.75700

5-Bromo-benzo[d]isothiazole-3-carboxylic acid Specification

The CAS register number of 5-Bromo-benzo[d]isothiazole-3-carboxylic acid is 677304-78-8. It also can be called as 1,2-benzisothiazole-3-carboxylic acid, 5-bromo- and the IUPAC name about this chemical is 5-bromo-1,2-benzothiazole-3-carboxylic acid. The molecular formula about this chemical is C₈H₄BrNO₂S and the molecular weight is 258.09.

Physical properties about 5-Bromo-benzo[d]isothiazole-3-carboxylic acid are: (1)ACD/LogP: 2.97; (2)ACD/LogD (pH 5.5): 0.69; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.17; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43Å²; (11)Index of Refraction: 1.753; (12)Molar Refractivity: 55.19 cm³; (13)Molar Volume: 134.9 cm³; (14)Polarizability: 21.87x10^-24cm³; (15)Surface Tension: 77.9 dyne/cm; (16)Enthalpy of Vaporization: 61.29 kJ/mol; (17)Boiling Point: 337.5 °C at 760 mmHg; (18)Vapour Pressure: 4.09E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c2nsc1ccc(Br)cc12
(2)InChI: InChI=1/C8H4BrNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
(3)InChIKey: LJSFFGFRQGXQEE-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
(5)Std. InChIKey: LJSFFGFRQGXQEE-UHFFFAOYSA-N

Product Name

5-Bromo-benzo[d]isothiazole-3-carboxylic acid

5-Bromo-benzo[d]isothiazole-3-carboxylic acid Specification

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