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6-Methoxybenzothiazole

6-Methoxybenzothiazole structure

CAS No:
2942-13-4
Formula:
C8H7NOS
Chemical Name:
6-Methoxybenzothiazole
Synonyms:
Benzothiazole,6-methoxy-;6-Methoxybenzothiazole;NSC 508406;6-Methoxy-1,3-benzothiazole
Categories:
Organic Chemistry > Coordination Complexes

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6-Methoxybenzothiazole Basic Attributes

Molecular Weight：

165.21

Exact Mass：

165.21

NSC Number：

508406

DSSTox ID：

DTXSID70325459

HScode：

2934999090

Characteristics

PSA：

50.4

XLogP3：

Density：

1.3±0.1 g/cm3

Melting Point：

72.5-73 °C

Boiling Point：

274.4°C at 760 mmHg

Flash Point：

119.8±19.8 °C

Refractive Index：

1.646

Vapor Pressure：

0.00906mmHg at 25°C

6-Methoxybenzothiazole Use and Manufacturing

To a solution of Example 18a (11.7 g, 0.065 mol) in THF (100 mL), then isopentylnitrite (15.2 g, 0.13 mol) was added under nitrogen, the mixture was stirred at 70°C for 2h. Then water (500 mL) was added, extracted with EA (500 mL*2), the organic layer was washed with brine (200 mL), dried over NaGeneral procedure: A tube-type Schlenk flask was charged with 0.045 mmol of catalyst D, 0.045 mmol of 1, 8-diazabicyclo[5.4.0]undec-7-ene (7μL), and 1mL of N-methylpyrrolidone. The solution was stirred under nitrogen atmosphere at 60–70°C for 30 min. And, 2mL of N-methylpyrrolidone was added, followed by addition of a balloon charged with carbon dioxide gas. The solution was stirred at 60–70°C for 30 min. Then, 2-aminobenzenethiol derivatives (0.5 mmol), phenylsilane (1.5 mmol) dissolved in 0.5mL of N-methylpyrrolidone was added to the mixture. Reaction was carried out at 60–70°C for 18–30h. After the solution was cooled to room temperature, purification by flash chromatography on silica gel with n-hexane and ethyl acetate afforded benzothiazole derivatives.

Computed Properties

Molecular Weight:165.21
XLogP3:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:165.02483502
Monoisotopic Mass:165.02483502
Topological Polar Surface Area:50.4
Heavy Atom Count:11
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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