2-Nitrobenzenesulfenyl chloride
NPS-CL · NBSC · 2-NITROPHENYLSULFENYL CHLORIDE · 2-nitrophenyl hypochlorothioite · NPS REAGENT · 2-Nitrophenylchloro sulfide · (2-Nitrophenylthio) chloride · 1-Nitro-2-(chlorothio)benzene
식별자 및 물리적 특성
| CAS No. | 7669-54-7 |
|---|---|
| 분자식 | C6H4ClNO2S |
| 평균 분자량 | 189.62 g/mol |
| 단동위원소 질량 | 188.96512705 g/mol |
| SMILES | O=[N+]([O-])c1ccccc1SCl |
| InChIKey | NTNKNFHIAFDCSJ-UHFFFAOYSA-N |
| PubChem CID | 24319 |
| EC No. | 231-644-2 |
| DTXSID | DTXSID4064765 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 71.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 150 |
| 물질 분류 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Schoenflies notation |
| Physical Description | Yellow crystalline powder[Alfa Aesar MSDS] |
| 녹는점 | 70-75 °C |
| 끓는 점 | 350.0±25.0 °C(Predicted) |
| 밀도 | 1.492 (estimate) |
| 굴절률 | 1.6000 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 결정질 분말 또는 바늘 |
| 색상 | 노란색에서 금색으로 |
| 용해도 | 물에서 분해되다 |
| BRN | 473741 |
| InChI | InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H |
| InChIKey | NTNKNFHIAFDCSJ-UHFFFAOYSA-N |
| SMILES | C1(SCl)=CC=CC=C1[N+]([O-])=O |
| EPA | Benzenesulfenyl chloride, 2-nitro- (7669-54-7) |
화학적 성질
yellow to gold crystalline powder or needles
안전 및 규제
| GHS 분류 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21383 |
| 유해성 요약 | Reacts with waterCauses burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See 2-Nitrobenzenesulfonyl chloride. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 3261 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 36/39-45-36/37/39-26 |
| 포장분류 | II |
| 위험 등급 | 8 |
용도
용도
2-Nitrobenzenesulfenyl Chloride is used in the synthesis of α-amino phosphonic acids
제조 및 합성 방법
제조 방법
CAUTION: This chloride is explosive, and the solvent has to be removed under reduced pressure. To a 500-ml, three-necked flask equipped with a mechanical stirrer, thermometer, gas addition tube, and condenser is added 200 ml of dry carbon tetrachloride, 30 gm (0.1 mole) of 2,2'-dinitrophenyl disulfide, and 0.05 gm of iodine as a catalyst. The suspension is heated to 50-60°C, and chlorine gas is added at such a flow rate that 10 gm (0.14 mole) is added over a 2-2^-hr period at this temperature. After this time, the solid starting disulfide finally goes into solution, and the warm dark yellow solution is filtered. The solution is cooled to 5°C, and the product that crystallizes out is filtered and dried to afford 25.2-27.0 gm (66-71%), m.p. 73-74.5°C.