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| CAS No.: | 3622-35-3 |
|---|---|
| Name: | BENZOTHIAZOLE-6-CARBOXYLIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C8H5NO2S |
| Molecular Weight: | 179.199 |
| Synonyms: | 1,3-Benzothiazole-6-carboxylicacid;Benzothiazole-6-carboxylic acid; |
| Density: | 1.508 g/cm3 |
| Melting Point: | 245-251 °C(lit.) |
| Boiling Point: | 387.668 °C at 760 mmHg |
| Flash Point: | 188.255 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-26-37/39 |
| PSA: | 78.43000 |
| LogP: | 1.99450 |
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Specification
The Benzothiazole-6-carboxylic acid, with the CAS registry number 3622-35-3, is also known as 1,3-Benzothiazole-6-carboxylic acid. It belongs to the product categories of Benzothiazole; Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles; Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles; Building Blocks; Heterocyclic Building Blocks; Thiazoles. This chemical's molecular formula is C8H5NO2S and molecular weight is 179.1958. Its IUPAC name is called 1,3-benzothiazole-6-carboxylic acid. This chemical is white to light yellow crystal powder. The product should be sealed and stored in cool and dry place.
Physical properties of Benzothiazole-6-carboxylic acid: (1)ACD/LogP: 1.28; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 2.395; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.732; (10)Molar Refractivity: 47.501 cm3; (11)Molar Volume: 118.782 cm3; (12)Surface Tension: 75.85 dyne/cm; (13)Density: 1.509 g/cm3; (14)Flash Point: 188.255 °C; (15)Enthalpy of Vaporization: 67.163 kJ/mol; (16)Boiling Point: 387.668 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1C(=O)O)SC=N2
(2)InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
(3)InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N