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| CAS No.: | 677304-83-5 |
|---|---|
| Name: | 7-Benzothiazolecarboxylicacid(9CI) |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H5NO2S |
| Molecular Weight: | 179.20 |
| Synonyms: | 1,3-Benzothiazole-7-carboxylic acid; |
| Density: | 1.509 g/cm3 |
| Boiling Point: | 387.668 °C at 760 mmHg |
| Flash Point: | 188.255 °C |
| PSA: | 78.43000 |
| LogP: | 1.99450 |
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- Total:29 Page 1 of 1 1
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Specification
The 7-Benzothiazolecarboxylic acid, with the CAS registry number 677304-83-5, is also known as Benzo[d]thiazole-7-carboxylic acid. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C8H5NO2S and molecular weight is 179.20. What's more, its systematic name is 1,3-Benzothiazole-7-carboxylic acid.
Physical properties of 7-Benzothiazolecarboxylic acid are: (1)ACD/LogP: 1.281; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.61; (4)ACD/LogD (pH 7.4): -1.87; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 78.43 Å2; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 47.501 cm3; (15)Molar Volume: 118.782 cm3; (16)Polarizability: 18.831×10-24cm3; (17)Surface Tension: 75.8 dyne/cm; (18)Density: 1.509 g/cm3; (19)Flash Point: 188.255 °C; (20)Enthalpy of Vaporization: 67.163 kJ/mol; (21)Boiling Point: 387.668 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c2c(c1)ncs2)C(=O)O
(2)Std. InChI: InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
(3)Std. InChIKey: ORSZGLLQNYSMNO-UHFFFAOYSA-N