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Cas Database |
| Name |
4-Benzofurancarboxylic acid |
EINECS | N/A |
| CAS No. | 166599-84-4 | Density | 1.364 g/cm3 |
| PSA | 50.44000 | LogP | 2.13100 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H6O3 | Boiling Point | 325.559 °C at 760 mmHg |
| Molecular Weight | 162.145 | Flash Point | 150.693 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Benzofuran-4-carboxylicacid; |
Article Data | 4 |
4-Benzofurancarboxylic acid Synthetic route
- 41019-56-1
methyl benzofuran-4-carboxylate
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 16h; | 99% |
| Stage #1: methyl benzofuran-4-carboxylate With lithium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 16h; Stage #2: With hydrogenchloride In water | 99% |
| With potassium hydroxide In methanol for 1h; Heating; | 97% |
- 166599-85-5
methyl 2-hydroxy-2,3-dihydrobenzofuran-4-carboxylate
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl 2-hydroxy-2,3-dihydrobenzofuran-4-carboxylate; toluene-4-sulfonic acid In toluene for 5.46667h; Heating / reflux; Stage #2: With sodium hydroxide; water In toluene at 60℃; for 9h; Stage #3: With hydrogenchloride In water at 2 - 14℃; for 14.5h; Heating / reflux; | 62% |
| Multi-step reaction with 2 steps 1: 67 percent / 85percent H3PO4 / a) RT, 10 min, b) 100 deg C, 15 min 2: 97 percent / 35percent KOH / methanol / 1 h / Heating View Scheme |
- 79250-46-7
methyl 3-(prop-2-enyloxy)benzoate
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 41 percent / 1 h / 230 °C 2: 1.) O3, 2.) (CH3)2S / 1.) MeOH, -70 deg C, 30 min, 2.) MeOH, RT, overnight 3: 67 percent / 85percent H3PO4 / a) RT, 10 min, b) 100 deg C, 15 min 4: 97 percent / 35percent KOH / methanol / 1 h / Heating View Scheme |
- 79950-39-3
2-allyl-3-hydroxy-benzoic acid methyl ester
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 1.) O3, 2.) (CH3)2S / 1.) MeOH, -70 deg C, 30 min, 2.) MeOH, RT, overnight 2: 67 percent / 85percent H3PO4 / a) RT, 10 min, b) 100 deg C, 15 min 3: 97 percent / 35percent KOH / methanol / 1 h / Heating View Scheme |
- 177734-79-1
benzofuran-4-yl trifluoromethanesulfonate
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine; palladium diacetate; 1,3-bis-(diphenylphosphino)propane / dimethyl sulfoxide / 18 h / 80 °C / 3102.97 Torr 2: lithium hydroxide; water / tetrahydrofuran; methanol / 16 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 1,3-bis-(diphenylphosphino)propane; palladium diacetate; triethylamine / dimethyl sulfoxide / 18 h / 80 °C / 3102.97 Torr 2: lithium hydroxide / tetrahydrofuran; water; methanol / 16 h / 20 °C View Scheme |
- 480-97-7
4-hydroxybenzofuran
- 166599-84-4
benzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: pyridine; dmap / dichloromethane / 2 h / 0 °C 2: 1,3-bis-(diphenylphosphino)propane; palladium diacetate; triethylamine / dimethyl sulfoxide / 18 h / 80 °C / 3102.97 Torr 3: lithium hydroxide / tetrahydrofuran; water; methanol / 16 h / 20 °C View Scheme |
- 6638-79-5
N,O-dimethylhydroxylamine*hydrochloride
- 166599-84-4
benzofuran-4-carboxylic acid
- 209256-39-3
N-methoxy-N-methylbenzofuran-4-carboxamide
| Conditions | Yield |
|---|---|
| Stage #1: benzofuran-4-carboxylic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h; Stage #2: N,O-dimethylhydroxylamine*hydrochloride With pyridine In dichloromethane at 0 - 20℃; for 18h; | 93% |
| Stage #1: benzofuran-4-carboxylic acid With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: N,O-dimethylhydroxylamine*hydrochloride With pyridine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 18h; | 93% |
- 166599-84-4
benzofuran-4-carboxylic acid
- 209256-40-6
2,3-dihydrobenzofuran-4-carboxylic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium 10% on activated carbon In acetic acid under 3102.97 Torr; for 12h; | 83% |
| With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 3000.3 Torr; for 16h; | |
| With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 3000.3 Torr; for 16h; |
- 188111-79-7
tert-butyl (3R)3-aminopiperidine-1-carboxylate
- 166599-84-4
benzofuran-4-carboxylic acid
- 1030389-11-7
(R)-3-[(benzofuran-4-carbonyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 20h; | 82% |
| With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 20h; | 82% |
- 1007873-82-6
(2RS)-(2-aminomethyl-azetidin-1-yl)-[5-(4-fluoro-phenyl)-2-methyl-thiazol-4-yl]-methanone
- 166599-84-4
benzofuran-4-carboxylic acid
- 1007873-83-7
(2S)-Benzofuran-4-carboxylic acid{1-[5-(4-fluoro-phenyl)-2-methyl-thiazole-4-carbonyl]-azetidin-2-ylmethyl}-amide
| Conditions | Yield |
|---|---|
| With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 20h; | 78% |
4-Benzofurancarboxylic acid Specification
This chemical is called 4-Benzofurancarboxylic acid, and its systematic name is 1-benzofuran-4-carboxylic acid. With the molecular formula of C9H6O3, its molecular weight is 162.14. The CAS registry number of this chemical is 166599-84-4.
Other characteristics of the 4-Benzofurancarboxylic acid can be summarised as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 50.44 Å2; (12)Index of Refraction: 1.649; (13)Molar Refractivity: 43.325 cm3; (14)Molar Volume: 118.873 cm3; (15)Polarizability: 17.175×10-24cm3; (16)Surface Tension: 57.41 dyne/cm; (17)Density: 1.364 g/cm3; (18)Flash Point: 150.693 °C; (19)Enthalpy of Vaporization: 59.927 kJ/mol; (20)Boiling Point: 325.559 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)c1cccc2occc12
2.InChI: InChI=1/C9H6O3/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H,10,11)
3.InChIKey: WFAPIZKLEVLUMX-UHFFFAOYAI
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