2-톨루엔술폰산

2-톨루엔술폰산 · O-TOLUENESULFONIC ACID · toluene-2-sulphonic acid · Ortho toluene sulfonic acid · Sorafenib Impurity 47 · 2-Toluenesulfonic acid · 2-methylbenzenesulfonylacid · o-Toluenesulfonic acid (8CI)

https://huagongshe.com/ko/chemical/6925

식별자 및 물리적 특성

CAS No.	88-20-0
분자식	C7H8O3S
평균 분자량	172.2 g/mol
단동위원소 질량	172.01941512 g/mol
SMILES	Cc1ccccc1S(=O)(=O)O
InChIKey	LBLYYCQCTBFVLH-UHFFFAOYSA-N
PubChem CID	6925
ChEMBL	CHEMBL3306053
ChEBI	CHEBI:173491
EC No.	201-809-3
DTXSID	DTXSID1045035
현지명	2-톨루엔술폰산

화학 및 물리적 성질

XLogP	1
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	214
Physical Description	Liquid
Collision Cross Section	131.7 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044553]
녹는점	67.5°C
끓는 점	272.52°C (rough estimate)
밀도	1.3692 (rough estimate)
굴절률	1.5151 (estimate)
저장 조건	Store at room temperature, keep dry and cool
pKa(산도 계수)	-0.53±0.15(Predicted)
용해도	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	Benzenesulfonic acid, 2-methyl- (88-20-0)

안전 및 규제

GHS 분류	WarningH315 (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.
규제 정보	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 Categories	Skin Irrit. 2 (95.3%)
TSCA 등재 상태	TSCA listed

용도

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