p-토루엔 술폰산 일수화물
p-Toluenesulfonic acid monohydrate
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기본 정보
- CAS
6192-52-5- 표준 SMILES
Cc1ccc(S(=O)(=O)O)cc1.O- InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N- 분자식
- C7H8O3S.H2O
- 평균 분자량
- 190.22 g/mol
- 단동위원소 질량
- 190.0299798
이름 및 식별자
- 우선 이름
- p-Toluenesulfonic acid monohydrate
- IUPAC
- 4-methylbenzenesulfonic acid;hydrate
- 현지명
- p-토루엔 술폰산 일수화물
- 영어명
- p-Toluenesulfonic acid monohydrate
- 분자식
- C7H10O4S
- 분자량
- 190.22
이름 및 동의어
p-Toluenesulfonic acid monohydrate6192-52-54-methylbenzenesulfonic acid hydrateBenzenesulfonic acid, 4-methyl-, monohydrate4-toluenesulfonic acid monohydrateDTXSID50443163BTO78GAFFDTXCID3024316RefChem:169388612-715-04-Methylbenzenesulfonic acid monohydratep-Toluenesulphonic acid monohydrate
이름 더 보기
p-토루엔술폰산일수화물P-톨루엔술폰산,모노수화물벤젠술폰산,4-메틸-,모노수화물파라-톨루엔설폰산,모노수화물파라-톨루엔설폰산,모노수화물(PARA-TOLUENESULFONICACID,MONOHYDRATE)PTSATOLUENE-4-SULFONIC ACIDTSOH.H2OPTSA.H2OPTXTOLUENESULFONIC ACID MONOHYDRATETOLUENE-4-SULFONIC ACID MONOHYDRATEPTSA Monohydrate
p-Toluene sulfonic acid monohydrate4-methylbenzene-1-sulfonic acid hydrate4-methylbenzenesulfonic acid;hydratepara-toluenesulfonic acid monohydrateMFCD00142137p-toluenesulfonic acid hydrateC7H10O4S4-methylbenzenesulphonic acid hydrate
데이터베이스 식별자
- CAS
6192-52-5- PubChem CID
- 521998
- DTXSID
DTXSID5044316- ChEMBL
CHEMBL3183883- UNII
- 3BTO78GAFF
- EC Number
- 612-715-0、695-067-1、953-847-1
물성
구조 계산 물성보충 중
- 극성 표면적
- 63.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 206
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Melting Point107 °C
Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 96 · 96-99 °C(lit.)
- 끓는 점
- 140 °C · 140°C 20mm
- 밀도
- 1 · 1,24 g/cm3
- 증기 밀도
- 5.9 · 5.9 (vs air)
- 굴절률
- 1 · 1,382-1,384
- 인화점
- 180 °C · 180 °C
- 저장 조건
- 5 °C · Store at +5°C to +30°C.
- 용해도
- 2 O: · H2O: 0.1 g/mL, 투명
- 물리적 상태
- 고체
- 색상
- 흰색에서 분홍색으로
- 수소이온지수(pH)
- 1 · 1 (650g/l, H2O, 20℃)(anhydrous substance)
- 수용성
- 녹는
- Merck
- 14 · 14,9533
- BRN
- 3568023 · 3568023
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (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.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: Benzenesulfonic acid, 4-methyl-, monohydrate
Toluene-4-sulphonic acid, monohydrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes skin burns and corneal damage; Causes effects on transaminases in acute inhalation studies of rats; Causes somnolence and effects on food intake in oral lethal-dose studies of rats and mice; [RTECS] Causes burns; Inhalation 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%)
안전 및 보호
Protective Action Criteria (PAC)
화학 및 산업
응용 분야
용도p-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 설명p-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.
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