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1,2-Benzisothiazole-3-carboxylicacid, 5-methoxy- (677304-76-6)

Identification
Name:1,2-Benzisothiazole-3-carboxylicacid, 5-methoxy-
Synonyms:5-methoxybenzo[d]isothiazole-3-carboxylic acid
CAS:677304-76-6
Molecular Formula: C9H7NO3S
Molecular Weight: 209.22
InChI: InChI=1/C9H7NO3S/c1-13-5-2-3-7-6(4-5)8(9(11)12)10-14-7/h2-4H,1H3,(H,11,12)
Molecular Structure: (C9H7NO3S) 5-methoxybenzo[d]isothiazole-3-carboxylic acid
Properties
Density:1.465 g/cm3
Refractive index:1.683
Specification:

The 5-Methoxybenzo[d]isothiazole-3-carboxylic acid is an organic compound with the formula C9H7NO3S. The IUPAC name of this chemical is 1,2-benzisothiazole-3-carboxylic acid, 5-methoxy-. With the CAS registry number 677304-76-6, it is also named as 5-Methoxy-1,2-benzothiazole-3-carboxylic acid.

Physical properties about 5-Methoxybenzo[d]isothiazole-3-carboxylic acid are: (1)ACD/LogP: 2.11; (2)ACD/LogD (pH 5.5): 0.02; (3)ACD/LogD (pH 7.4): ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.73; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 87.66 Å2; (12)Index of Refraction: 1.683; (13)Molar Refractivity: 54.17 cm3; (14)Molar Volume: 142.7 cm3; (15)Polarizability: 21.47×10-24cm3; (16)Surface Tension: 66.1 dyne/cm; (17)Density: 1.465 g/cm3; (18)Flash Point: 148.5 °C; (19)Enthalpy of Vaporization: 59.51 kJ/mol; (20)Boiling Point: 321.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000119 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2c(c1)c(ns2)C(=O)O
(2)InChI: InChI=1/C9H7NO3S/c1-13-5-2-3-7-6(4-5)8(9(11)12)10-14-7/h2-4H,1H3,(H,11,12)
(3)InChIKey: RVPVVAUWMGXUHX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H7NO3S/c1-13-5-2-3-7-6(4-5)8(9(11)12)10-14-7/h2-4H,1H3,(H,11,12)
(5)Std. InChIKey: RVPVVAUWMGXUHX-UHFFFAOYSA-N

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