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Cas Database |
| Name |
4-Bromobenzo[b]thiophene |
EINECS | 814-115-6 |
| CAS No. | 5118-13-8 | Density | 1.649 g/cm3 |
| PSA | 28.24000 | LogP | 3.66380 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H5BrS | Boiling Point | 284.713 °C at 760 mmHg |
| Molecular Weight | 213.098 | Flash Point | 125.99 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
4-Bromo-1-benzothiophene;4-Bromobenzo[b]thiophene; |
Article Data | 26 |
4-Bromobenzo[b]thiophene Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: Benzo[b]thiophene With dihydrogen peroxide; acetic acid at 78℃; for 0.5h; Inert atmosphere; Stage #2: With tetrabutylammomium bromide; sodium bromide In water at 120℃; under 7220.48 Torr; for 20h; | 98.8% |
| Conditions | Yield |
|---|---|
| With acetic acid; silver carbonate In dimethyl sulfoxide at 120℃; Further stages; | 95% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl acetamide at 200℃; for 1h; microwave irradiation; | 91% |
| With triethylenediamine at 120 - 180℃; for 6h; | 91.7% |
- 1391908-40-9
4,7-dibromobenzo[b]thiophene
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Stage #1: 4,7-dibromobenzo[b]thiophene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: With methanol In tetrahydrofuran; hexane at -78℃; | 53% |
- 19296-69-6
1-bromo-3-[(2,2-dimethoxyethyl)sulfanyl]benzene
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| In chlorobenzene | 14% |
- 17402-83-4
benzo[B]thiophen-4-ylamine
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| With hydrogen bromide; sodium nitrite Behandeln der Reaktionsloesung mit Kupfer(I)-bromid; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; sodium nitrite Behandeln des Diazoniumsalzes mit wss. Hypophosphorigsaeure ; |
- 17347-29-4
1-bromo-3-(2,2-diethoxy-ethylsulfanyl)benzene
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-(2,2-diethoxy-ethylsulfanyl)benzene With PPA In chlorobenzene at 130℃; for 1h; Stage #2: With sodium hydroxide In water; chlorobenzene at 20℃; |
- 10133-34-3
4-nitrobenzene[b]thiophene
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: palladium/charcoal; ethanol / Hydrogenation 2: aqueous hydrobromic acid; sodium nitrite / Behandeln der Reaktionsloesung mit Kupfer(I)-bromid View Scheme |
- 18044-91-2
benzo[b]thiophen-5-yl-acetamide
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: nitric acid 2: aq.-ethanolic NaOH-solution 3: aqueous sulfuric acid; sodium nitrite / Behandeln der Reaktionsloesung mit wss. Hypophosphorigsaeure 4: palladium/charcoal; ethanol / Hydrogenation 5: aqueous hydrobromic acid; sodium nitrite / Behandeln der Reaktionsloesung mit Kupfer(I)-bromid View Scheme |
- 127491-04-7
4-nitro-benzo[b]thiophen-5-ylamine
- 5118-13-8
4-bromobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aqueous sulfuric acid; sodium nitrite / Behandeln der Reaktionsloesung mit wss. Hypophosphorigsaeure 2: palladium/charcoal; ethanol / Hydrogenation 3: aqueous hydrobromic acid; sodium nitrite / Behandeln der Reaktionsloesung mit Kupfer(I)-bromid View Scheme |
4-Bromobenzo[b]thiophene Specification
The CAS register number of Benzo[b]thiophene,4-bromo- is 5118-13-8. It also can be called as 4-Bromobenzo[b]thiophene and the systematic name about this chemical is 4-bromo-1-benzothiophene. The molecular formula about this chemical is C8H5BrS and the molecular weight is 213.0943. It belongs to the following product categories which include Benzothiophene; Halogenated; Organohalides and so on. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzo[b]thiophene,4-bromo- are: (1)ACD/LogP: 3.96; (2)ACD/LogD (pH 5.5): 5; (3)ACD/LogD (pH 7.4): 5; (4)ACD/BCF (pH 5.5): 4845; (5)ACD/BCF (pH 7.4): 4845; (6)ACD/KOC (pH 5.5): 15119; (7)ACD/KOC (pH 7.4): 15119; (8)Polar Surface Area: 28.24 Å2; (9)Index of Refraction: 1.704; (10)Molar Refractivity: 50.17 cm3; (11)Molar Volume: 129.214 cm3; (12)Polarizability: 19.889x10-24cm3; (13)Surface Tension: 50.681 dyne/cm; (14)Density: 1.649 g/cm3; (15)Flash Point: 125.99 °C; (16)Enthalpy of Vaporization: 50.269 kJ/mol; (17)Boiling Point: 284.713 °C at 760 mmHg; (18)Vapour Pressure: 0.005 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1sccc12;
(2)InChI: InChI=1/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
(3)InChIKey: QPBSEYFVZDMBFW-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
(5)Std. InChIKey: QPBSEYFVZDMBFW-UHFFFAOYSA-N
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