3-Nitrobenzenesulfonyl chloride
m-Nitrop · 3-NitrobenzenesuL · 3-Nitrobenzenesulfon · Zidovudine impurity L · 5-Chloro-2H-benzotriazole · m-Nitrosulphonyl chloride · Nitro Benzene Sulphonamide · m-Nitrobenzenesulfonylchlori
식별자 및 물리적 특성
| CAS No. | 121-51-7 |
|---|---|
| 분자식 | C6H4ClNO4S |
| 평균 분자량 | 221.62 g/mol |
| 단동위원소 질량 | 220.9549565 g/mol |
| SMILES | O=[N+]([O-])c1cccc(S(=O)(=O)Cl)c1 |
| InChIKey | MWWNNNAOGWPTQY-UHFFFAOYSA-N |
| PubChem CID | 8476 |
| EC No. | 204-476-2 |
| DTXSID | DTXSID6059526 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 88.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 291 |
| 녹는점 | 61-62 °C(lit.) |
| 끓는 점 | approximate 341℃ |
| 밀도 | 1.602 (estimate) |
| 굴절률 | 1.6000 (estimate) |
| 인화점 | >110°C |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 결정성 분말 |
| 색상 | 연한 베이지색에서 노란색까지 |
| 용해도 | 물에서 분해되다 |
| BRN | 746542 |
| InChI | 1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H |
| InChIKey | MWWNNNAOGWPTQY-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cccc(c1)S(Cl)(=O)=O |
| NIST | M-nitrobenzene sulfonyl chloride(121-51-7) |
| EPA | Benzenesulfonyl chloride, 3-nitro- (121-51-7) |
화학적 성질
light beige to yellow crystalline powder
안전 및 규제
| GHS 분류 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 4 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3261 8/PG 2 |
| 관세 코드 | 29049090 |
| 위험 문구(R) | 34-29-14 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45-8 |
| 포장분류 | II |
| 위험 등급 | 8Eye Dam. 1Skin Corr. 1B |
| F 고인화성물질 | 21 |
| 위험 참고 사항 | Corrosive |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
It is employed as a biochemical for proteomics research. It is also used in the preparation of: acyl-2-aminobenzimidazole analogs and 6-chloro-2-methyl-3-{1-[(3-nitrophenyl)sulfonyl]-1H-pyrazol-3-yl}imidazo[1,2-a]pyridine.
제조 및 합성 방법
생산 방법
Nitrobenzene is added to excess chlorosulfonic acid, and the temperature is raised gradually to 100 ℃ and held there for 6 h. After cooling, the mixture is poured into ice and water, and 3-nitrobenzenesulfonyl chloride is filtered off in 75 % yield for use as a paste, after being washed (to remove acid) with cold water.