벤젠설폰아미드
벤젠설폰아마이드 · 벤젠설폰아미드 · 벤젠술폰아미드 · BSA · BENZENESULPHONAMIDE · CL160 · mandb7973 · benzsulfamide
식별자 및 물리적 특성
| CAS No. | 98-10-2 |
|---|---|
| 분자식 | C6H7NO2S |
| 평균 분자량 | 157.19 g/mol |
| 단동위원소 질량 | 157.01974946 g/mol |
| SMILES | NS(=O)(=O)c1ccccc1 |
| InChIKey | KHBQMWCZKVMBLN-UHFFFAOYSA-N |
| PubChem CID | 7370 |
| ChEMBL | CHEMBL27601 |
| ChEBI | CHEBI:191017 |
| EC No. | 202-637-1 |
| DTXSID | DTXSID1059159 |
| 현지명 | 벤젠설폰아미드 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 68.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 186 |
| 물질 분류 | Nitrogen Compounds -> Sulfonamides |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| 증기압 | 0.000894 [mmHg] |
| Physical Description | White to cream odorless crystalline powder[Alfa Aesar MSDS] |
| 녹는점 | 149-152 °C (lit.) |
| 끓는 점 | 315.5±25.0 °C(Predicted) |
| 밀도 | 1.274 (estimate) |
| 굴절률 | 1.5500 (estimate) |
| 인화점 | 250°C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 메탄올: 가용성25mg/mL |
| pKa(산도 계수) | 10.1(at 25℃) |
| 물리적 상태 | 분말, 결정 및/또는 덩어리 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 4.3g/L(16℃) |
| BRN | 1100566 |
| InChI | 1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) |
| InChIKey | KHBQMWCZKVMBLN-UHFFFAOYSA-N |
| SMILES | NS(=O)(=O)c1ccccc1 |
| NIST | Benzenesulfonamide(98-10-2) |
| EPA | Benzenesulfonamide (98-10-2) |
화학적 성질
white to off-white granular crystalline powder. insoluble in water, soluble in ethanol and ether. soluble in alkali.
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 167 reports by companies from 4 notifications to the ECHA C&L Inventory.DangerH372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] |
|---|---|
| 규제 정보 | Chemical: BenzenesulfonamideStatus: Active Update: 08-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32759Benzenesulphonamide: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes liver function test abnormalities, changes in leukocyte and erythrocyte counts, and weight loss in repeated-dose oral studies of rats[RTECS] May cause irritationHarmful by ingestion[Alfa Aesar MSDS] See N-Butylbenzenesulfonamide. See Sulfanilamide. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Specific target organ toxicity - Repeated exposure - Category 1 (urinary bladder), Category 2 (liver, kidney, lung) |
| 유해 작용 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DA9380000 |
| 독성 | LD50 orally in Rabbit: 991 mg/kg |
| 관세 코드 | 29350090 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36 |
| 기존화학 물질 | KE-02592 |
용도
용도
Biospecific adsorption of carbonic anhydrase to self-assembled monolayers of alkanethiolates that present benzenesulfonamide groups on gold. Biospecific binding of carbonic anhydrase to mixed sams presenting benzenesulfonamide ligands led to a model system for studying lateral steric effects. Benzenesulfonamide modifications at c-7 of ciprofloxacin change its primary target instreptococcus pneumoniae from topoisomerase iv to gyrase. Polar substitutions in the benzenesulfonamide ring of celecoxib afford a potent 1,5-diarylpyrazole class of COX-2 inhibitors.
제조 및 합성 방법
제조 방법
Benzenesulfonamide is obtained by amination of benzenesulfonyl chloride.