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6-METHYLBENZOTHIOPHENE

6-METHYLBENZOTHIOPHENE structure

CAS No:
16587-47-6
Formula:
C9H8S
Chemical Name:
6-METHYLBENZOTHIOPHENE
Synonyms:
6-Methyl-1-benzothiophene;6-Methylbenzo[b]thiophene;6-Methylthianaphthene;Benzo[b]thiophene, 6-methyl-;Benzothiophene, 6-methyl;6-METHYLBENZOTHIOPHENE
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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6-METHYLBENZOTHIOPHENE Basic Attributes

Molecular Weight：

148.22

Exact Mass：

148.034668

EC Number：

250-609-2

HScode：

2934999090

Characteristics

PSA：

28.2

XLogP3：

3.3

Density：

1.146±0.06 g/cm3(Predicted)

Melting Point：

42.0-42.5 °C

Boiling Point：

110-115 °C(Press: 13 Torr)

Flash Point：

72.4±4.9 °C

Refractive Index：

1.652

6-METHYLBENZOTHIOPHENE Use and Manufacturing

Preparation of (2S)-(-)-1-(1H-2-Methylindol-4-yl)oxy-3-[(2R, 4R)-2-methyl-4-(6-methylbenzo[b]thiophen-2'-yl)piperidinyl]-2-propanol oxalate. [CHEMMOL-00060] [0197] Preparation of N-t-Butoxycarbonyl-4-hydroxy-2-methyl-4-(6-methylbenzo[b]thiophen-2-yl)piperidine. [CHEMMOL-00061] [0198] Scheme IA, Step A: To a solution of EXAMPLE 23 [0189] Preparation of (2S)-3-[4-(6-Methylbenzo[b]thiophen-2-yl)piperidinyl]-1-(1H-2-methylindol-4-yl)oxy-2-propanol oxalate. [CHEMMOL-00057] [0190] Preparation of N-t-Butoxycarbonyl-4-hydroxy-4-(6-methylbenzo[b]thiophen-2-yl)piperidine. [CHEMMOL-00058] [0191] Scheme IA, Step A: To a solution of B. 4-Methylbenzo[b]thiophene and 6-Methylbenzo[b]thiophene The title compound is prepared as described in EXAMPLE 5, Part B substituting 3-methyl-1-(2, 2-dimethoxy-ethyl-sulfanyl)-benzene for 1-chloro-3-(2, 2-dimethoxy-ethyl-sulfanyl)-benzene. The crude products are purified by column chromatography eluding with hexanes to afford the title compounds as an inseparable (2:1) mixture as an oil. EI MS, [M]+ =148.

Computed Properties

Molecular Weight:148.23
XLogP3:3.3
Hydrogen Bond Acceptor Count:1
Exact Mass:148.03467143
Monoisotopic Mass:148.03467143
Topological Polar Surface Area:28.2
Heavy Atom Count:10
Complexity:122
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes