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| CAS No.: | 2942-13-4 |
|---|---|
| Name: | 6-METHOXY-1,3-BENZOTHIAZOLE |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C8H7NOS |
| Molecular Weight: | 165.216 |
| Synonyms: | 6-Methoxybenzothiazole;NSC 508406;6-methoxy-1,3-benzothiazole;benzothiazole, 6-methoxy-; |
| Density: | 1.268 g/cm3 |
| Melting Point: | 72.5-73℃ |
| Boiling Point: | 274.4 °C at 760 mmHg |
| Flash Point: | 119.8 °C |
| PSA: | 50.36000 |
| LogP: | 2.30490 |
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Specification
The Benzothiazole,6-methoxy-, with the CAS registry number 2942-13-4, has the systematic name and IUPAC name of 6-methoxy-1,3-benzothiazole. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C8H7NOS.
The characteristics of Benzothiazole,6-methoxy- are as followings: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 50.36 Å2; (7)Index of Refraction: 1.645; (8)Molar Refractivity: 47.24 cm3; (9)Molar Volume: 130.2 cm3; (10)Polarizability: 18.73×10-24cm3; (11)Surface Tension: 49.2 dyne/cm; (12)Density: 1.268 g/cm3; (13)Flash Point: 119.8 °C; (14)Enthalpy of Vaporization: 49.22 kJ/mol; (15)Boiling Point: 274.4 °C at 760 mmHg; (16)Vapour Pressure: 0.00906 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c2ccc(OC)cc2sc1
(2)InChI: InChI=1/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3
(3)InChIKey: AHOIGFLSEXUWNV-UHFFFAOYAV