p-토루엔 술폰산 일수화물
p-토루엔술폰산일수화물 · P-톨루엔술폰산,모노수화물 · 벤젠술폰산,4-메틸-,모노수화물 · 파라-톨루엔설폰산,모노수화물 · 파라-톨루엔설폰산,모노수화물(PARA-TOLUENESULFONICACID,MONOHYDRATE) · PTSA · TOLUENE-4-SULFONIC ACID · TSOH.H2O
식별자 및 물리적 특성
| CAS No. | 6192-52-5 |
|---|---|
| 분자식 | C7H8O3S.H2O |
| 평균 분자량 | 190.22 g/mol |
| 단동위원소 질량 | 190.0299798 g/mol |
| SMILES | Cc1ccc(S(=O)(=O)O)cc1.O |
| InChIKey | KJIFKLIQANRMOU-UHFFFAOYSA-N |
| PubChem CID | 521998 |
| ChEMBL | CHEMBL3183883 |
| EC No. | 612-715-0 |
| DTXSID | DTXSID5044316 |
| 현지명 | p-토루엔 술폰산 일수화물 |
화학 및 물리적 성질
| 극성 표면적 | 63.8 |
|---|---|
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 206 |
| 물질 분류 | Other Classes -> Benzenesulfonic Acid Derivatives |
| 녹는점 | 107 °C96-99 °C(lit.) |
| Physical Description | White crystalline solid[Alfa Aesar MSDS] |
| 끓는 점 | 140°C 20mm |
| 밀도 | 1,24 g/cm3 |
| 증기 밀도 | 5.9 (vs air) |
| 굴절률 | 1,382-1,384 |
| 인화점 | 180 °C |
| 저장 조건 | Store at +5°C to +30°C. |
| 용해도 | H2O: 0.1 g/mL, 투명 |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 분홍색으로 |
| pH | 1 (650g/l, H2O, 20℃)(anhydrous substance) |
| 용해도 | 녹는 |
| Merck | 14,9533 |
| BRN | 3568023 |
| 안정성 | 안정적인. 강한 산화제, 강한 염기, 대부분의 일반적인 금속과 호환되지 않습니다. 습기로부터 보호하십시오. |
| InChI | 1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)1H2 |
| InChIKey | KJIFKLIQANRMOU-UHFFFAOYSA-N |
| SMILES | [H]O[H].Cc1ccc(cc1)S(O)(=O)=O |
| EPA | Benzenesulfonic acid, 4-methyl-, monohydrate (6192-52-5) |
화학적 성질
White crystals
안전 및 규제
| GHS 분류 | DangerH314 (20.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 924 reports by companies from 39 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| 규제 정보 | Chemical: Benzenesulfonic acid, 4-methyl-, monohydrateToluene-4-sulphonic acid, monohydrate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 유해성 요약 | Causes skin burns and corneal damageCauses effects on transaminases in acute inhalation studies of ratsCauses somnolence and effects on food intake in oral lethal-dose studies of rats and mice[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See p-Toluenesulfonic acid. |
| Hazard Classes and Categories | Skin Corr. 1C (20.5%)Skin Irrit. 2 (100%)Acute Tox. 4 (100%) |
| Protective Action Criteria (PAC) | 4.2 [mg/m3]47 [mg/m3]280 [mg/m3] |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 수질 위해 등급(WGK) | - |
| TSCA 등재 상태 | Yes |
| RTECS 번호 | XT6300000 |
| 운송 번호(UN) | UN 2585 8/PG 3 |
| 독성 | LD50 orally in Rabbit: 2570 mg/kg |
| 관세 코드 | 29041000 |
| 위험 문구(R) | 36/37/38-34-37 |
| 위험 표시 | Xi,C |
| 안전 문구(S) | 26-37-45-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 8Eye Irrit. 2Met. Corr. 1Skin Irrit. 2STOT SE 3 |
| F 고인화성물질 | 3 |
| 자연 발화 온도 | 600 °C |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
p-Toluenesulfonic acid monohydrate is used as a catalyst in the synthesis of resveratrol, in oxane derivatives as an antimalarial agent, as substituted piperidine and unsymmetrical benzyl. It acts as a catalyst in the preparation of 1,3,5-trisubstituted pyrazoles derivatives, selenated ketene dithioacetals, triazoloquinazolinone and benzimidazoquinazolinone derivatives. It also serves as an intermediate in the esterification and in reductive amination reactions.
일반 설명
p-Toluenesulfonic acid monohydrate, an oxonium salt, is an inexpensive and easy to handle organic catalyst used in organic synthesis. The study of its crystalline structure shows that it is monoclinic with P21/c space group. Its solubility in aqueous sulfuric acid solutions has been studied.