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| CAS No.: | 41387-91-1 |
|---|---|
| Name: | 2-Benzothiazolebutanoicacid(9CI) |
| Molecular Structure: | |
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| Formula: | C11H11NO2S |
| Molecular Weight: | 221.28 |
| Synonyms: | 2-Benzothiazolebutyricacid (6CI,7CI);2-(g-Carboxypropyl)benzothiazole; |
| Density: | 1.327 g/cm3 |
| Boiling Point: | 414.3 °C at 760 mmHg |
| Flash Point: | 204.4 °C |
| PSA: | 78.43000 |
| LogP: | 2.70360 |
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Specification
The CAS register number of 2-Benzothiazolebutanoicacid is 41387-91-1. It also can be called as 4-benzothiazol-2-ylbutanoic acid and the systematic name about this chemical is 4-(1,3-benzothiazol-2-yl)butanoic acid. The molecular formula about this chemical is C11H11NO2S and the molecular weight is 221.2755. It belongs to the Benzothiazole.
Physical properties about 2-Benzothiazolebutanoicacid are: (1)ACD/LogP: 2.43; (2)ACD/LogD (pH 5.5): 1.46; (3)ACD/BCF (pH 5.5): 4.48; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 54.11; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 67.43Å2; (11)Index of Refraction: 1.651; (12)Molar Refractivity: 60.95 cm3; (13)Molar Volume: 166.7 cm3; (14)Polarizability: 24.16x10-24cm3; (15)Surface Tension: 61.2 dyne/cm; (16)Enthalpy of Vaporization: 70.35 kJ/mol; (17)Boiling Point: 414.3 °C at 760 mmHg; (18)Vapour Pressure: 1.31E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-(2-Benzothiazolyl)butansaeure-3'-oxid. This reaction will need reagent Na2S2O4 and solvent H2O. The reaction time is14 hour(s) with reaction temperature of 70 - 80 ℃. The yield is about 64%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCc1nc2ccccc2s1
(2)InChI: InChI=1/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
(3)InChIKey: DOTLYHUQAIHKEV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
(5)Std. InChIKey: DOTLYHUQAIHKEV-UHFFFAOYSA-N