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Cas Database |
| Name |
4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid |
EINECS | 1592732-453-0 |
| CAS No. | 123654-26-2 | Density | 1.567 g/cm3 |
| PSA | 72.55000 | LogP | 2.13650 |
| Solubility | N/A | Melting Point |
242 °C(dec.) |
| Formula | C9H8ClNO3 | Boiling Point | 406.498 °C at 760 mmHg |
| Molecular Weight | 213.62 | Flash Point | 199.643 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylic acid; |
Article Data | 6 |
4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid Synthetic route
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 100℃; for 3h; | 97% |
| Multi-step reaction with 2 steps 1: sulfuric acid / 8 h / 10 °C / Reflux 2: water; sodium hydroxide / methanol / 2 h / Reflux View Scheme |
- 143878-29-9
4-acetamido-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid methyl ester
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol for 2h; Heating; | 90.3% |
| With 1-methoxy-2-propanol; water; sodium hydroxide at 90℃; for 8h; | 89.8% |
| With water; sodium hydroxide for 5h; Reagent/catalyst; | 89% |
| Multi-step reaction with 3 steps 1: water; sodium hydroxide / methanol / 2.17 h / 25 - 55 °C 2: sulfuric acid / 8 h / 10 °C / Reflux 3: water; sodium hydroxide / methanol / 2 h / Reflux View Scheme |
- 4093-28-1
methyl 4-acetamido-2-hydroxybenzoate
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 95.5 percent / K2CO3, tetra-n-butylammonium chloride / acetonitrile / 22 h / Heating 2: 94.9 percent / N-methylpyrrolidone / 1.5 h / Heating 3: OsO4 / diethyl ether; H2O / 0.17 h / 20 - 25 °C 4: NaIO4 / diethyl ether; H2O / 12 h / 20 - 25 °C 5: NaBH4 / methanol / 2 h / 20 - 25 °C 6: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 7: NCS / dimethylformamide / 3 h / 70 °C 8: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme | |
| Multi-step reaction with 5 steps 1.1: sulfuryl dichloride / ethyl acetate / 2 h / -5 - 0 °C 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 3.1: potassium carbonate / N,N-dimethyl acetamide / 0.5 h / 20 °C 3.2: 5 h / 50 °C 4.1: zinc / N,N-dimethyl acetamide / 22 h / 20 - 50 °C / Inert atmosphere 4.2: 0.5 h / 70 °C / Inert atmosphere 5.1: sodium hydroxide; 1-methoxy-2-propanol; water / 8 h / 90 °C View Scheme |
- 91958-13-3
methyl 2-allyloxy-4-acetylaminobenzoate
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 94.9 percent / N-methylpyrrolidone / 1.5 h / Heating 2: OsO4 / diethyl ether; H2O / 0.17 h / 20 - 25 °C 3: NaIO4 / diethyl ether; H2O / 12 h / 20 - 25 °C 4: NaBH4 / methanol / 2 h / 20 - 25 °C 5: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 6: NCS / dimethylformamide / 3 h / 70 °C 7: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme |
- 110751-41-2
methyl 2-hydroxy-3-allyl-4-acetaminobenzoate
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: OsO4 / diethyl ether; H2O / 0.17 h / 20 - 25 °C 2: NaIO4 / diethyl ether; H2O / 12 h / 20 - 25 °C 3: NaBH4 / methanol / 2 h / 20 - 25 °C 4: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 5: NCS / dimethylformamide / 3 h / 70 °C 6: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme |
- 202664-83-3
4-(acetylamino)-2-hydroxy-3-(2-oxoethyl)benzoic acid methyl ester
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: NaBH4 / methanol / 2 h / 20 - 25 °C 2: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 3: NCS / dimethylformamide / 3 h / 70 °C 4: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme |
- 202664-85-5
methyl 4-acetylamino-2-hydroxy-3-(2-hydroxyethyl)benzoate
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 2: NCS / dimethylformamide / 3 h / 70 °C 3: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme | |
| Multi-step reaction with 5 steps 1.1: triphenylphosphine / tetrahydrofuran / 0.25 h / 25 - 30 °C 1.2: 1 h / 10 - 30 °C 2.1: N-chloro-succinimide / N,N-dimethyl-formamide / 2.17 h / 25 - 75 °C 3.1: water; sodium hydroxide / methanol / 2.17 h / 25 - 55 °C 4.1: sulfuric acid / 8 h / 10 °C / Reflux 5.1: water; sodium hydroxide / methanol / 2 h / Reflux View Scheme |
- 149466-67-1
methyl 4-acetylamino-2,3-dihydrobenzo[b]furan-7-carboxylate
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NCS / dimethylformamide / 3 h / 70 °C 2: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme | |
| Multi-step reaction with 4 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 2.17 h / 25 - 75 °C 2: water; sodium hydroxide / methanol / 2.17 h / 25 - 55 °C 3: sulfuric acid / 8 h / 10 °C / Reflux 4: water; sodium hydroxide / methanol / 2 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 2 h / 65 °C 2: water; sodium hydroxide / 5 h View Scheme |
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: NaIO4 / diethyl ether; H2O / 12 h / 20 - 25 °C 2: NaBH4 / methanol / 2 h / 20 - 25 °C 3: 86.7 percent / diethyl azodicarboxylate, Ph3P / tetrahydrofuran / 1 h / 20 - 25 °C 4: NCS / dimethylformamide / 3 h / 70 °C 5: 90.3 percent / 4N NaOH / methanol / 2 h / Heating View Scheme |
- 124-38-9
carbon dioxide
- 123654-26-2
4-amino-5-chloro-2,3-dihydrobenzo[b]furan-7-carboxylic acid
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane; water | 1.1 parts (32.2%) |
4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid Specification
The 4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid, with the CAS registry number 123654-26-2, is also known as 4-Amino-5-chloro-2,3-dihydro-7-benzofurancarboxylic acid. This chemical's molecular formula is C9H8ClNO3 and molecular weight is 213.02. What's more, both its IUPAC name and systematic name are the same which is called 4-Amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylic acid.
Physical properties about 4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid are: (1)ACD/LogP: 1.898; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1.37; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 21.63; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.55 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 51.482 cm3; (15)Molar Volume: 136.328 cm3; (16)Polarizability: 20.409×10-24cm3; (17)Surface Tension: 75.526 dyne/cm; (18)Density: 1.567 g/cm3; (19)Flash Point: 199.643 °C; (20)Enthalpy of Vaporization: 69.409 kJ/mol; (21)Boiling Point: 406.498 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2c(c1c(OCC1)c(c2)C(=O)O)N
(2) InChI: InChI=1S/C9H8ClNO3/c10-6-3-5(9(12)13)8-4(7(6)11)1-2-14-8/h3H,1-2,11H2,(H,12,13)
(3) InChIKey: KRMUVKSAOVLXLF-UHFFFAOYSA-N
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