4-클로로벤젠설폰산
4-클로로벤젠설폰산 · P-CHLOROBENZENESULFONIC ACID · chlorobenzenesulfonic acid · Closylate · fonic Acid Hydrate · p-chlorophenylsulfonicacid · p-chloro-benzenesulfonicaci · 4-chloro-benzenesulfonicaci
식별자 및 물리적 특성
| CAS No. | 98-66-8 |
|---|---|
| 분자식 | C6H5ClO3S |
| 평균 분자량 | 192.62 g/mol |
| 단동위원소 질량 | 191.9647927 g/mol |
| SMILES | O=S(=O)(O)c1ccc(Cl)cc1 |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| PubChem CID | 7400 |
| ChEMBL | CHEMBL1224628 |
| EC No. | 202-690-0 |
| DTXSID | DTXSID7044473 |
| 현지명 | 4-클로로벤젠설폰산 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 62.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 210 |
| 녹는점 | 67 °C102 °C |
| Collision Cross Section | 133.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7044473] |
| 끓는 점 | 149 °C/22 mmHg (lit.) |
| 밀도 | 1.449 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | -0.83±0.50(Predicted) |
| 색상 | White to Light yellow to Light orange |
| 용해도 | 물에 거의 녹지 않음 |
| Merck | 14,2122 |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| SMILES | OS(=O)(=O)c1ccc(Cl)cc1 |
| NIST | 4-Chlorobenzene sulfonic acid(98-66-8) |
| EPA | Benzenesulfonic acid, 4-chloro- (98-66-8) |
화학적 성질
greyish-beige flaked solid
안전 및 규제
| GHS 분류 | DangerH302 (90.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18843 |
| Hazard Classes and Categories | Acute Tox. 4 (90.2%) |
| Protective Action Criteria (PAC) | 1.5 [mg/m3]17 [mg/m3]99 [mg/m3] |
| RAIS Toxicity Values | 0.1SCREEN CurrentPPRTV Current |
| EPA Provisional Peer-Reviewed Toxicity Values | p-Chlorobenzene sulfonic acidPDF DocumentInadequate information to assess carcinogenic potential2017 |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 6.30e+038.20e+042.00e+031.00e+024.70e-011.00e-01 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 1.90e+042.50e+056.00e+031.00e+021.00e-01Volatile |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DB5074000 |
| 운송 번호(UN) | UN 2583 8/PG 2 |
| 관세 코드 |
용도
개요
4-Chlorobenzenesulfonic acid is soluble in water and ethanol. Prepared by sulfonation of chlorobenzene with sulfuric acid; the water formed in the reaction is removed continuously. It can be hydrolyzed to chlorobenzene with steam at 190℃ and is used in the manufacture of 4-chloro-3-nitroben- zenesulfonic acid.
용도
4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.
일반 설명
4-Chlorobenzenesulfonic acid is the major polar by-product formed during the chemical synthesis of 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)ethane (DDT).