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| CAS No.: | 112941-26-1 |
|---|---|
| Name: | o-Carbomethoxybenzyl sulfonamide |
| Molecular Structure: | |
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| Formula: | C9H11NO4S |
| Molecular Weight: | 229.257 |
| Synonyms: | 2-(Methoxycarbonyl)benzylsulfonamide;Methyl 2-[(aminosulfonyl)methyl]benzoate;[2-(Methoxycarbonyl)phenyl]methanesulfonamide; |
| EINECS: | 419-010-5 |
| Density: | 1.361 g/cm3 |
| Melting Point: | 100 °C |
| Boiling Point: | 429.8 °C at 760 mmHg |
| Flash Point: | 213.7 °C |
| Appearance: | white crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 94.84000 |
| LogP: | 2.04280 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 103342-27-4
2-(Chlorosulfonylmethyl)benzoic acid methyl ester
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With ammonia; acetic acid In 1,2-dichloro-benzene at 10 - 50℃; for 5h; Temperature; | 95% |
| Multi-step reaction with 2 steps 1: 440 mg / ethyl acetate / 3 h / 0 - 20 °C 2: 255 mg / trifluoroacetic acid / 3 h / 20 °C View Scheme |
- 415916-11-9
2-(tert-butylsulfamoyl-methyl)-benzoic acid methyl ester
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 20℃; for 3h; | 255 mg |
- 118-90-1
ortho-methylbenzoic acid
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 2,2'-azobis(isobutyronitrile); thionyl chloride / 1,2-dichloro-ethane / 4 h / 60 °C 2: sulfuric acid / 6 h / 80 °C 3: sodium thiosulfate / water / 3 h / 70 °C 4: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C 5: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C View Scheme |
- 85888-81-9
2-(chloromethyl)benzoic acid
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sulfuric acid / 6 h / 80 °C 2: sodium thiosulfate / water / 3 h / 70 °C 3: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C 4: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C View Scheme |
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium thiosulfate / water / 3 h / 70 °C 2: water; chlorine / 1,2-dichloro-benzene / 5 h / 10 - 30 °C 3: ammonia; acetic acid / 1,2-dichloro-benzene / 5 h / 10 - 50 °C View Scheme |
- 18162-48-6
tert-butyldimethylsilyl chloride
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; for 24h; | 100% |
- 898227-90-2
1-[3-cyano-5-(ethoxycarbonyl)-6-methylpyridine-2-yl]azetidine-3-carboxylic acid
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With triethylamine; HATU In N,N-dimethyl-formamide at 20℃; | 50% |
- 108-30-5
succinic acid anhydride
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 22℃; for 2h; | 100 mg |
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
- 110860-38-3
4,6-dimethoxy-2-isothiocyanatopyrimidine
| Conditions | Yield |
|---|---|
| With potassium carbonate In water; acetone |
- 112941-26-1
methyl 2-[(aminosulfonyl)methyl]benzoate
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In ethanol; water |
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Specification
This chemical is called Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester, and its systematic name is methyl 2-(sulfamoylmethyl)benzoate. With the molecular formula of C9H11NO4S, its product categories are Esters; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het.The CAS registry number of this chemical is 112941-26-1. In addition, this chemical is soluble in acetonitrile, but insoluble in water.
Other characteristics of the Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester can be summarised as followings: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.33; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 42.77; (8)ACD/KOC (pH 7.4): 42.7; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 94.84 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.93 cm3; (15)Molar Volume: 168.3 cm3; (16)Polarizability: 21.77×10-24cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 213.7 °C; (20)Enthalpy of Vaporization: 68.51 kJ/mol; (21)Boiling Point: 429.8 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-07 mmHg at 25°C.
Production method of this chemical: Add benzene, toluene to the reactor, stirring it. Then add o-methoxy carbonyl benzyl chloride to cool the temperature below 10 °C for 3 hours. Finally, with washing, filtration and drying, you can get the finished product.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(N)(=O)Cc1ccccc1C(=O)OC
2.InChI: InChI=1/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
3.InChIKey:DBOUFTHAEAVMJC-UHFFFAOYAI