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CAS No.: | 68867-17-4 |
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Name: | Benzothiazole-5-carboxylic acid |
Molecular Structure: | |
Formula: | C8H5NO2S |
Molecular Weight: | 179.199 |
Synonyms: | 1,3-Benzothiazole-5-carboxylicacid; |
Density: | 1.509 g/cm3 |
Melting Point: | 261-262 °C(Solv: water (7732-18-5)) |
Boiling Point: | 387.668 °C at 760 mmHg |
Flash Point: | 188.255 °C |
Appearance: | light yellow crystal powder |
PSA: | 78.43000 |
LogP: | 1.99450 |
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The IUPAC name of Benzothiazole-5-carboxylic acid is 1,3-benzothiazole-5-carboxylic acid. With the CAS registry number 68867-17-4, it is also named as 5-Benzothiazolecarboxylic acid. The product's categories are benzothiazole; Thiazole. It is light yellow crystal powder which should be sealed in the container and avoid direct sunshine.
The other characteristics of Benzothiazole-5-carboxylic acid can be summarized as: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.549; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.732; (11)Molar Refractivity: 47.501 cm3; (12)Molar Volume: 118.782 cm3; (13)Polarizability: 18.831×10-24 cm3; (14)Surface Tension: 75.85 dyne/cm; (15)Enthalpy of Vaporization: 67.163 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 179.004099; (19)MonoIsotopic Mass: 179.004099; (20)Topological Polar Surface Area: 78.4; (21)Heavy Atom Count: 12; (22)Complexity: 198.
People can use the following data to convert to the molecule structure.
1. SMILES: c1cc2c(cc1C(=O)O)ncs2;
2. InChI: InChI=1/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11).