2-メチルベンゼンスルホン酸

2-Methylbenzenesulfonic acid

HCID 6925CAS 88-20-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccccc1S(=O)(=O)O
InChIKey: LBLYYCQCTBFVLH-UHFFFAOYSA-N
分子式: C7H8O3S
平均分子量: 172.2 g/mol
単同位体質量: 172.01941512

概要

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

名称と識別子

優先名称: 2-Methylbenzenesulfonic acid
IUPAC: 2-methylbenzenesulfonic acid
現地名: 2-メチルベンゼンスルホン酸
英語名: 2-Toluenesulfonic acid
分子式: C7H8O3S
分子量: 172.2

名称と別名

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

名称をさらに表示

o-トルエンスルホン酸2-メチルベンゼンスルホン酸Ortho 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

データベース識別子

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

物性

構造計算による物性

XLogP: 1
極性表面積: 62.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 214

実験および物理化学的性質

Physical DescriptionLiquid

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

物理化学的性質

融点: 67.5 °C · 67.5°C
沸点: 272.52 °C · 272.52°C (rough estimate)
比重(密度): 1.3692 · 1.3692 (rough estimate)
屈折率: 1.5151 · 1.5151 (estimate)
貯蔵温度: Store at room temperature, keep dry and cool
酸解離定数(Pka): -0.53 · -0.53±0.15(Predicted)
水溶解度: 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の化学物質情報: 2 · Benzenesulfonic acid, 2-methyl- (88-20-0)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 1 件

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%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

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

Consumer UsesCatalyst

Industry UsesSurfactant (surface active agent)

General Manufacturing Information · 2 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Benzenesulfonic acid, 2-methyl-: ACTIVE

応用分野

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

上流・下流製品情報

上流原料

Benzenesulfonic acid, 2,4,6-triethyl-5-Bromo-2-methylbenzene-1-sulfonic acid 2-methylbenzenesulfinic acid o-トルエンスルホンアミドトルエン-4-スルホン酸 o-トルエンスルホニルクロリド o-ジクロロベンゼントルエン

下流製品

4,4'-ジアミノスチルベン-2,2'-ジスルホン酸 3-Methylbenzenesulfonic Acid 3,3aβ,4,5,6,6aβ,7,9,9aβ,9bα-デカヒドロ-3,6-ビスメチレン-9β-メチル-4β-ヒドロキシアズレノ[4,5-b]フラン-2,8-ジオン 4-ニトロトルエン-2-スルホン酸

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