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CAS No.: | 6941-28-2 |
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Name: | 2-METHYL-1,3-BENZOTHIAZOLE-6-CARBOXYLIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H7NO2S |
Molecular Weight: | 193.226 |
Synonyms: | 2-Methyl-6-benzothiazolecarboxylicacid;6-Carboxy-2-methylbenzothiazole;NSC 60500; |
Density: | 1.431 g/cm3 |
Melting Point: | 229-232 °C |
Boiling Point: | 385.221 °C at 760 mmHg |
Flash Point: | 186.775 °C |
Hazard Symbols: | Xi |
PSA: | 78.43000 |
LogP: | 2.30290 |
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The 6-Benzothiazolecarboxylicacid, 2-methyl-, with the CAS registry number 6941-28-2, is also known as 6-Benzothiazolecarboxylicacid,2-methyl-(6Cl,7Cl,8Cl,9Cl). It belongs to the product category of Benzothiazole. This chemical's molecular formula is C9H7NO2S and molecular weight is 193.22. What's more, both its IUPAC name and systematic name are the same which is called 2-methyl-1,3-benzothiazole-6-carboxylic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties 6-Benzothiazolecarboxylicacid, 2-methyl- are: (1)ACD/LogP: 1.61; (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): 4.272; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.702; (12)Molar Refractivity: 52.326 cm3; (13)Molar Volume: 135.057 cm3; (14)Polarizability: 20.744×10-24cm3; (15)Surface Tension: 68.248 dyne/cm; (16)Density: 1.431 g/cm3; (17)Flash Point: 186.775 °C; (18)Enthalpy of Vaporization: 66.873 kJ/mol; (19)Boiling Point: 385.221 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C; (21)Melting Point: 229-232 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1nc2ccc(cc2s1)C(=O)O
(2) InChI: InChI=1/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
(3) InChIKey: SWCQGCDTPJOMFY-UHFFFAOYAS