2-ethoxybenzoic acid
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
With chlorosulfonic acid; thionyl chloride at 20℃; | 90.6% |
With chlorosulfonic acid; thionyl chloride at 0 - 25℃; for 18h; | 81% |
With chlorosulfonic acid; thionyl chloride In water |
1-methyl-piperazine
2-ethoxy-5-chlorosulphonyl-benzoic acid
triethylamine
2-ethoxy-5-(4-methyl-1-piperazinesulphonyl)benzoic acid hydrochloric acid triethylamine
Conditions | Yield |
---|---|
In acetone at 20℃; for 1.5h; | 89.7% |
1-methyl-piperazine
2-ethoxy-5-chlorosulphonyl-benzoic acid
2-Ethoxy-5-(4-methylpiperazin-1-ylsulphonyl)benzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide In water at 10 - 20℃; for 2.08333h; | 86% |
In water at 10 - 20℃; for 2h; | |
In water at 10 - 20℃; for 2h; | |
In water for 0.0833333h; | |
With sodium hydroxide In water at 0 - 10℃; |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0 - 20℃; for 12h; Inert atmosphere; | 78% |
With triethylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; | 52% |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
In water at 10 - 20℃; for 2h; | 70% |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; | 60% |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: hydroxylamine hydrochloride / water; ethanol / 5 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 4 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 16 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3: water; sodium hydroxide / methanol / 3 h / 60 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: hydroxylamine hydrochloride / water; ethanol / 4 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 4 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: water; ethanol / 16 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: thionyl chloride / dichloromethane / 12 h / 0 - 50 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 7 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: thionyl chloride / dichloromethane / 12 h / 0 - 50 °C 7.1: silver nitrate / acetonitrile / 16 h / 50 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 8 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 6 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: thionyl chloride / dichloromethane / 12 h / 0 - 50 °C 7.1: silver nitrate / acetonitrile / 16 h / 50 °C 8.1: hydroxylamine hydrochloride / water; ethanol / 8 h / 85 °C View Scheme |
2-ethoxy-5-chlorosulphonyl-benzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: triethylamine / dichloromethane / 16 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate / N,N-dimethyl-formamide / 16 h / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / 60 °C 4.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.5 h / 20 °C 4.2: 16 h / 20 °C 5.1: potassium hydroxide / water; ethanol / 72 h / 95 °C / Sealed tube 6.1: thionyl chloride / dichloromethane / 12 h / 0 - 50 °C View Scheme |
The CAS registry number of Benzoicacid, 5-(chlorosulfonyl)-2-ethoxy- is 200575-16-2. This chemical's molecular formula is C9H9ClO5S and molecular weight is 264.6828. What's more, its systematic name is called 5-(Chlorosulfonyl)-2-ethoxybenzoic acid.
Physical properties about Benzoicacid, 5-(chlorosulfonyl)-2-ethoxy- are: (1)ACD/LogP: 2.80; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.13; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 78.05 Å2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 57.67 cm3; (14)Molar Volume: 179.1 cm3; (15)Polarizability: 22.86×10-24 cm3; (16)Surface Tension: 52.1 dyne/cm; (17)Density: 1.477 g/cm3; (18)Flash Point: 223.8 °C; (19)Enthalpy of Vaporization: 74.27 kJ/mol; (20)Boiling Point: 446.5 °C at 760 mmHg; (21)Vapour Pressure: 9.33E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: ClS(=O)(=O)c1ccc(OCC)c(c1)C(=O)O
(2) InChI: InChI=1/C9H9ClO5S/c1-2-15-8-4-3-6(16(10,13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
(3) InChIKey: UHNRCKXZRULNSC-UHFFFAOYAN
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