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CAS No.: | 3622-04-6 |
---|---|
Name: | BENZOTHIAZOLE-2-CARBOXYLIC ACID |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C8H5NO2S |
Molecular Weight: | 179.199 |
Synonyms: | 2-Carboxybenzothiazole;1,3-Benzothiazol-2-carboxylic acid; |
Density: | 1.509 g/cm3 |
Melting Point: | 148ºC |
Boiling Point: | 378.487 °C at 760 mmHg |
Flash Point: | 182.703 °C |
Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
PSA: | 78.43000 |
LogP: | 1.99450 |
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The 1,3-Benzothiazole-2-carboxylic acid, with the CAS registry number 3622-04-6, is also known as 2-Carboxybenzothiazole. 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-2-carboxylic acid.
Physical properties of 1,3-Benzothiazole-2-carboxylic acid are: (1)ACD/LogP: 1.893; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -1.24; (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: 182.703 °C; (20)Enthalpy of Vaporization: 66.076 kJ/mol; (21)Boiling Point: 378.487 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nc2ccccc2s1
(2)Std. InChI: InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
(3)Std. InChIKey: UUVDQMYRPUHXPB-UHFFFAOYSA-N