2-톨루엔술폰산

2-Methylbenzenesulfonic acid

HCID 6925CAS 88-20-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccccc1S(=O)(=O)O
InChIKey: LBLYYCQCTBFVLH-UHFFFAOYSA-N
분자식: C7H8O3S
평균 분자량: 172.2 g/mol
단동위원소 질량: 172.01941512

개요

2-Methylbenzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.

이름 및 식별자

우선 이름: 2-Methylbenzenesulfonic acid
IUPAC: 2-methylbenzenesulfonic acid
현지명: 2-톨루엔술폰산
영어명: 2-Toluenesulfonic acid
분자식: C7H8O3S
분자량: 172.2

이름 및 동의어

2-methylbenzenesulfonic acid88-20-0Toluene-2-sulfonic acido-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-UNII-4ZHF5BMF7N4ZHF5BMF7NO-METHYLBENZENESULFONIC ACIDEINECS 201-809-3DTXSID1045035NSC-87381RefChem:88256

이름 더 보기

2-톨루엔술폰산Ortho toluene sulfonic acidSorafenib Impurity 472-methylbenzenesulfonylacido-Toluenesulfonic acid (8CI)2-methyl-benzenesulfonic aci2-Methyl-Benzenesulfonic Acid

DTXCID9025035201-809-32-Toluenesulfonic acidToluene-2-sulphonic acidMFCD000694422-methylbenzene-1-sulfonic acid2-Methyl Benzenesulfonic acidtoluenesulfonicacid

데이터베이스 식별자

CAS: 88-20-0
PubChem CID: 6925
DTXSID: DTXSID1045035
ChEMBL: CHEMBL3306053
ChEBI: CHEBI:173491
UNII: 4ZHF5BMF7N
EC Number: 201-809-3
Nikkaji: J44.083C

물성

구조 계산 물성

XLogP: 1
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 214

실험 및 물리화학적 성질

Physical DescriptionLiquid

Collision Cross Section131.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2044553]

물리화학적 성질

녹는점: 67.5 °C · 67.5°C
끓는 점: 272.52 °C · 272.52°C (rough estimate)
밀도: 1.3692 · 1.3692 (rough estimate)
굴절률: 1.5151 · 1.5151 (estimate)
저장 조건: Store at room temperature, keep dry and cool
산도 계수 (pKa): -0.53 · -0.53±0.15(Predicted)
수용성: 488.9 g/L · 488.9g/L(32.5℃)
InChI: InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey: LBLYYCQCTBFVLH-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=CC=C1C
EPA: 2 · Benzenesulfonic acid, 2-methyl- (88-20-0)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 1건

Benzenesulfonic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesSkin Irrit. 2 (95.3%)

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

U.S. Production2023: 1,240,150 lb

Consumer UsesCatalyst

Industry UsesSurfactant (surface active agent)

General Manufacturing Information · 2건

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Benzenesulfonic acid, 2-methyl-: ACTIVE

응용 분야

용도Natural gas hydrate promotion capabilities of the hydrotope o-Toluenesulfonic Acid as an additive was investigated.

상·하류 제품 정보

상류 원료

Benzenesulfonic acid, 2,4,6-triethyl-5-브로모-2-메틸벤젠-1-술폰산 2-methylbenzenesulfinic acid 2-메틸벤젠설폰아마이드 P-톨루엔설폰 산 염화 o-톨루엔술폰산 1,2-디클로로벤젠 톨루엔

하류 제품

4,4'-디아미노스틸벤-2-,2'디술폰산 M-톨루엔술폰산일수화물,97 Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-5-니트로-O-톨루엔술폰산

공급사50 곳

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

湖北云镁科技有限公司027-59206672 18995657604 · [email protected]

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