- 6-Benzofurancarboxaldehyde
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Cas Database |
| Name |
6-Benzofurancarboxaldehyde |
EINECS | N/A |
| CAS No. | 123297-88-1 | Density | 1.238 g/cm3 |
| PSA | 30.21000 | LogP | 2.24530 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H6O2 | Boiling Point | 251.549 °C at 760 mmHg |
| Molecular Weight | 146.145 | Flash Point | 110.192 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
6-Formyl-2H-1-benzo[b]furan; |
Article Data | 9 |
6-Benzofurancarboxaldehyde Synthetic route
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 128851-73-0
6-bromo-benzofuran
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 6-bromo-benzofuran With isopropylmagnesium bromide In tetrahydrofuran at -25℃; for 0.5h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -25℃; | 80% |
| Stage #1: 6-bromo-benzofuran With tert.-butyl lithium In diethyl ether; pentane at -78℃; for 0.0833333h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In diethyl ether; pentane at -78 - 0℃; for 0.5h; Inert atmosphere; | 54% |
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 204452-94-8
2-(3-bromophenoxy)acetaldehyde diethyl acetal
A
- 95333-14-5
benzofuran-7-carboxaldehyde
B
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 2-(3-bromophenoxy)acetaldehyde diethyl acetal In toluene for 3h; Reflux; Stage #2: N,N-dimethyl-formamide With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 2h; | A n/a B 34% |
- 201230-82-2
carbon monoxide
- 227752-25-2
trifluoromethanesulfonic acid benzofuran-6-yl ester
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| With palladium diacetate; triethylamine; diphenylphosphinopropane; tri-n-octylsilane In N,N-dimethyl-formamide at 70℃; for 2h; | 29% |
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 204452-94-8
2-(3-bromophenoxy)acetaldehyde diethyl acetal
A
- 95333-13-4
benzofuran-4-carboxaldehyde
B
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| With PPA; tert.-butyl lithium 1.) benzene, reflux, 2.) Et2O, -78 deg C, 3.) Et2O; Multistep reaction; |
- 13196-11-7
6-hydroxybenzofuran
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 96 percent / triethylamine / CH2Cl2 / 1.5 h / 0 - 20 °C 2: 29 percent / Pd(OAc)2; diphenylphosphinopropane; triethylamine / trioctylsilane / dimethylformamide / 2 h / 70 °C View Scheme |
- 6272-26-0
6-hydroxybenzofuran-3-one
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: triethylamine / dimethylformamide / 2 h / 20 °C 2: NaBH4 / methanol / 1 h / 20 °C 3: 6.93 g / aq. HCl / dioxane / 24 h / 20 °C 4: 96 percent / triethylamine / CH2Cl2 / 1.5 h / 0 - 20 °C 5: 29 percent / Pd(OAc)2; diphenylphosphinopropane; triethylamine / trioctylsilane / dimethylformamide / 2 h / 70 °C View Scheme |
- 299912-77-9
6-(tert-butyl-dimethylsilanyloxy)-[2H]-benzofuran-3-one
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: NaBH4 / methanol / 1 h / 20 °C 2: 6.93 g / aq. HCl / dioxane / 24 h / 20 °C 3: 96 percent / triethylamine / CH2Cl2 / 1.5 h / 0 - 20 °C 4: 29 percent / Pd(OAc)2; diphenylphosphinopropane; triethylamine / trioctylsilane / dimethylformamide / 2 h / 70 °C View Scheme |
- 1056942-29-0
3-hydroxy-6-silyloxy-[2,3]dihydrobenzofuran
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 6.93 g / aq. HCl / dioxane / 24 h / 20 °C 2: 96 percent / triethylamine / CH2Cl2 / 1.5 h / 0 - 20 °C 3: 29 percent / Pd(OAc)2; diphenylphosphinopropane; triethylamine / trioctylsilane / dimethylformamide / 2 h / 70 °C View Scheme |
- 591-20-8
3-Bromophenol
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) NaH / 1.) DMF, 0 deg C, 2.) DMF 2: 1.) polyphosphoric acid, 2.) t-BuLi / 1.) benzene, reflux, 2.) Et2O, -78 deg C, 3.) Et2O View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium carbonate / dimethyl sulfoxide / 12 h / 20 - 160 °C / Inert atmosphere 2.1: polyphosphoric acid (PPA) / toluene / 4 h / 20 °C / Inert atmosphere; Reflux 3.1: tert.-butyl lithium / diethyl ether; pentane / 0.08 h / -78 °C / Inert atmosphere 3.2: 0.5 h / -78 - 0 °C / Inert atmosphere View Scheme |
- 204452-94-8
2-(3-bromophenoxy)acetaldehyde diethyl acetal
- 123297-88-1
benzofuran-6-carboxaldehyde
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: polyphosphoric acid (PPA) / toluene / 4 h / 20 °C / Inert atmosphere; Reflux 2.1: tert.-butyl lithium / diethyl ether; pentane / 0.08 h / -78 °C / Inert atmosphere 2.2: 0.5 h / -78 - 0 °C / Inert atmosphere View Scheme |
6-Benzofurancarboxaldehyde Specification
This chemical is called 6-Benzofurancarboxaldehyde, and its systematic name is 1-benzofuran-6-carbaldehyde. With the molecular formula of C9H6O2, its molecular weight is 146.14. The CAS registry number of this chemical is 123297-88-1. Additionally, its product category is Aldehyde.
Other characteristics of the 6-Benzofurancarboxaldehyde can be summarised as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 327; (8)ACD/KOC (pH 7.4): 327; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.21 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 43.148 cm3; (15)Molar Volume: 118.01 cm3; (16)Polarizability: 17.105×10-24cm3; (17)Surface Tension: 47.707 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 110.192 °C; (20)Enthalpy of Vaporization: 48.886 kJ/mol; (21)Boiling Point: 251.549 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1ccc2ccoc2c1
2.InChI: InChI=1/C9H6O2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-6H
3.InChIKey: HLSNQZQSNWFXET-UHFFFAOYAJ
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