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| CAS No.: | 946-13-4 |
|---|---|
| Name: | 6-METHOXYBENZOTHIAZOLE-2-CARBOXYLIC ACID |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H7NO3S |
| Molecular Weight: | 209.225 |
| Synonyms: | 6-Methoxybenzothiazole-2-carboxylicacid;6-methoxy-1,3-benzothiazole-2-carboxylic acid;6-Methoxybenzothiazole-2-carboxylic acid;Benzothiazole-2-carboxylic acid, 6-methoxy-; |
| Density: | 1.465 g/cm3 |
| Melting Point: | 119-120℃ |
| Boiling Point: | 412.34 °C at 760 mmHg |
| Flash Point: | 203.176 °C |
| Safety: | 24/25 |
| PSA: | 87.66000 |
| LogP: | 2.00310 |
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Specification
The 2-Benzothiazolecarboxylicacid, 6-methoxy-, with the CAS registry number 946-13-4, has the systematic name of 6-methoxy-1,3-benzothiazole-2-carboxylic acid. It belongs to the product categories of Benzothiazole and Sulphur Derivatives. And the molecular formula of the chemical is C9H7NO3S.
The characteristics of 2-Benzothiazolecarboxylicacid, 6-methoxy- are as followings: (1)ACD/LogP: 1.78; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 87.66 Å2; (11)Index of Refraction: 1.684; (12)Molar Refractivity: 54.18 cm3; (13)Molar Volume: 142.784 cm3; (14)Polarizability: 21.478×10-24cm3; (15)Surface Tension: 66.154 dyne/cm; (16)Density: 1.465 g/cm3; (17)Flash Point: 203.176 °C; (18)Enthalpy of Vaporization: 70.111 kJ/mol; (19)Boiling Point: 412.34 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1ccc2c(c1)sc(n2)C(=O)O
(2)InChI: InChI=1/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
(3)InChIKey: JDKMYJZEGZZJOH-UHFFFAOYAH