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Cas Database |
| Name |
6-Methoxy-2-(4-methoxyphenyl)benzobithiophene |
EINECS | 264-408-2 |
| CAS No. | 63675-74-1 | Density | 1.194 g/cm3 |
| PSA | 46.70000 | LogP | 4.58550 |
| Solubility | N/A | Melting Point |
191-197 °C |
| Formula | C16H14O2S | Boiling Point | 435.7 °C at 760 mmHg |
| Molecular Weight | 270.352 | Flash Point | 217.3 °C |
| Transport Information | UN 2585 8/PG 3 | Appearance | white to almost white crystalline powder |
| Safety | 26-36/37/39-45-27 | Risk Codes | 34-22 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
2-(4-Methoxyphenyl)-6-methoxybenzo[b]thiophene;6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene; |
Article Data | 47 |
6-Methoxy-2-(4-methoxyphenyl)benzobithiophene Synthetic route
- 1163701-10-7
(5-methoxy-2-((4-methoxyphenyl)ethynyl)phenyl)(methyl)-sulfane
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid; silver(l) oxide at 25℃; for 1.5h; Schlenk technique; | 89% |
- 90560-10-4
6-methoxy-benzo[b]thiophene
- 696-62-8
para-iodoanisole
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With dichloro(2,2'-bipyridine)nickel(II); lithium hexamethyldisilazane In 2-methyltetrahydrofuran at 120℃; for 16h; Schlenk technique; Sealed tube; Inert atmosphere; Glovebox; regiospecific reaction; | 85% |
| With palladium diacetate; silver trifluoroacetate; trifluoroacetic acid In water at 20℃; for 48h; Inert atmosphere; | 60% |
- 696-62-8
para-iodoanisole
- 182133-35-3
6-methoxy-benzo[b]thiophen-2-yl boronic acid
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In water at 110℃; for 12h; Suzuki coupling; Ionic liquid; Inert atmosphere; | 81% |
| With sodium carbonate; tetrakis(triphenylphosphine)palladium (0) In toluene | 1.25 g (96%) |
- 183133-89-3
6-methoxy-2-iodobenzo[b]thiophene
- 5720-07-0
4-methoxyphenylboronic acid
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| 80% |
- 63675-73-0
α-(3-methoxyphenyl-thio)-4-methoxyacetophenone
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| Stage #1: α-(3-methoxyphenyl-thio)-4-methoxyacetophenone In toluene under 760.051 Torr; for 2h; Reflux; Inert atmosphere; Dean-Stark; Large scale; Stage #2: With methanesulfonic acid In toluene at 90℃; for 4h; Inert atmosphere; Large scale; Stage #3: In n-heptane; toluene at 80 - 90℃; for 4h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; Large scale; | 79.6% |
| With PPA at 85 - 95℃; for 1.25h; | |
| With polyphosphoric acid at 90℃; for 1h; Inert atmosphere; | |
| With PPA |
- 768-60-5
4-methoxyphenylacetylen
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With eosin y In dimethyl sulfoxide for 14h; Irradiation; | 70% |
| With titanium(III) chloride In N,N-dimethyl-formamide at -25 - 20℃; Cycloaddition; | 60% |
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With Octanethiol; trifluorormethanesulfonic acid In dichloromethane at 40℃; for 12h; | 70% |
- 63675-73-0
α-(3-methoxyphenyl-thio)-4-methoxyacetophenone
A
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
B
- 90433-54-8
2-(4'-methoxyphenyl)-4-methoxybenzo[b]thiophene
| Conditions | Yield |
|---|---|
| With PPA at 85 - 90℃; for 1h; | A 69% B n/a |
| With PPA at 70℃; | A 68% B 23% |
| With PPA Heating; Yield given; Yields of byproduct given; | |
| With polyphosphoric acid at 65 - 90℃; for 2h; Product distribution / selectivity; |
- 90560-10-4
6-methoxy-benzo[b]thiophene
- 104-92-7
1-bromo-4-methoxy-benzene
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With potassium acetate; {1,3-bis(2,6-diethylaniline)acenaphthylenyl-4,5-imidazolium-2-ylidene}PdCl2-(pyridine) In N,N-dimethyl acetamide at 130℃; for 12h; Inert atmosphere; Sealed tube; | 67% |
- 331-64-6
2-fluoro-4-methoxy-benzaldehyde
- 6258-60-2
p-methoxybenzylmercaptan
- 63675-74-1
2-(4'-methoxyphenyl)-6-methoxybenzothiophene
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 60 - 160℃; for 66h; | 55% |
6-Methoxy-2-(4-methoxyphenyl)benzobithiophene Specification
The 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene is an organic compound with the formula C16H14O2S. The IUPAC name of this chemical is 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene. With the CAS registry number 63675-74-1, it is also named as benzo[b]thiophene, 6-methoxy-2-(4-methoxyphenyl)-. The product's categories are Benzothiophenes; Building Blocks; Heterocyclic Building Blocks. It is almost white crystals should be sealed in the container, stored in the cool and dry place and avoided direct sunshine.
The other characteristics of 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene can be summarized as: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 46.7 Å2; (7)Index of Refraction: 1.629; (8)Molar Refractivity: 80.42 cm3; (9)Molar Volume: 226.3 cm3; (10)Polarizability: 31.88×10-24 cm3; (11)Surface Tension: 43.4 dyne/cm; (12)Enthalpy of Vaporization: 66.53 kJ/mol; (13)Vapour Pressure: 2.19E-07 mmHg at 25°C; (14)Rotatable Bond Count: 3; (15)Exact Mass: 270.07145; (16)MonoIsotopic Mass: 270.07145; (17)Topological Polar Surface Area: 46.7; (18)Heavy Atom Count: 19; (19)Complexity: 289.
People can use the following data to convert to the molecule structure.
1. SMILES:O(c3ccc(c2sc1cc(OC)ccc1c2)cc3)C
2. InChI:InChI=1/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
3. InChIKey:HRWAGCVMOGWQJF-UHFFFAOYAU
4. Std. InChI:InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
5. Std. InChIKey:HRWAGCVMOGWQJF-UHFFFAOYSA-N
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