CAS No.166599-84-4,benzofuran-4-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	166599-84-4
Name:	benzofuran-4-carboxylic acid
Article Data:	4

Formula:	C₉H₆O₃
Molecular Weight:	162.145
Synonyms:	1-Benzofuran-4-carboxylicacid;
Density:	1.364 g/cm³
Boiling Point:	325.559 °C at 760 mmHg
Flash Point:	150.693 °C
PSA:	50.44000
LogP:	2.13100

Synthetic route

: 41019-56-1
methyl benzofuran-4-carboxylate

: 166599-84-4
benzofuran-4-carboxylic acid

Conditions

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

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

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

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

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

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

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

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

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

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%

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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