p-エチルベンゼンスルホン酸
4-Ethylbenzenesulfonic acid
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基本情報
- CAS
57352-34-8- 標準SMILES
CCc1ccc(S(=O)(=O)O)cc1- InChIKey
BRIXOPDYGQCZFO-UHFFFAOYSA-N- 分子式
- C8H10O3S
- 平均分子量
- 186.23 g/mol
- 単同位体質量
- 186.03506535
概要
4-ethylphenylsulfonic acid is a sulfonic acid derivative.
名称と識別子
- 優先名称
- 4-Ethylbenzenesulfonic acid
- IUPAC
- 4-ethylbenzenesulfonic acid
- 現地名
- p-エチルベンゼンスルホン酸
- 英語名
- 4-Ethylbenzenesulfonic acid
- 分子式
- C8H10O3S
- 分子量
- 186.23
名称と別名
4-ETHYLBENZENESULFONIC ACID98-69-1p-Ethylbenzenesulfonic acidBenzenesulfonic acid, 4-ethyl-Phenylethane-p-sulfonateBenzenesulfonic acid, p-ethyl-p-Ethylbenzenesulphonic acidBenzenesulfonic acid, ethyl-DTXSID4046571XIG6VCJ1KCHSDB 5320EINECS 202-693-7
名称をさらに表示
p-エチルベンゼンスルホン酸4-エチルベンゼンスルホン酸4-エチルベンゼン-1-スルホン酸p-ethyl-benzenesulfonicaci4-ethyl-benzenesulfonicaci4-ETHYLBENZENESULFONIC ACID TECH 95%4-ETHYLBENZENESULFONIC ACID, TECH., 95%4-Ethylbenzenesulfonic acid technical grade, 95%
DTXCID2026571EINECS 260-690-6PhenylethanepsulfonatepEthylbenzenesulfonic acidRefChem:522849Benzenesulfonic acid, pethylBenzenesulfonic acid, 4ethylDTXSID201015797
データベース識別子
- CAS
57352-34-8、98-69-1- PubChem CID
- 7402
- DTXSID
DTXSID4046571- ChEMBL
CHEMBL3188767- ChEBI
CHEBI:176767- UNII
- XIG6VCJ1KC
- EC Number
- 202-693-7
- Nikkaji
- J27.506I
物性
構造計算による物性補完中
- XLogP
- 1.5
- 極性表面積
- 62.8 Ų
- 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
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 219
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Physical DescriptionLiquid
物理化学的性質
- 比重(密度)
- 1.229 g/mL · 1.229 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.5331(lit.)
- 闪点
- 230 °F · >230 °F
- 酸解離定数(Pka)
- -0.45 · -0.45±0.50(Predicted)
- 安定性
- 安定性可燃性。強酸化剤、強塩基とは相容れない。
- InChI
- InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
- InChIKey
- BRIXOPDYGQCZFO-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(CC)C=C1
- CAS データベース
- 98 · 98-69-1(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · Benzenesulfonic acid, 4-ethyl- (98-69-1)
化学的性質
化学的特性Solid.
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenesulfonic acid, 4-ethyl-
Benzenesulfonic acid, ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, ethyl- 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)
Benzenesulfonic acid, ethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryA corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
安全と保護具
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
化学と産業
用途と製造
Uses
Used in wastewater treatment; [HSDB]
Sewer and Wastewater Treatment [Category: Industry]
IN WASTEWATER TREATMENT
U.S. Production2023: 114,326 lb
Consumer UsesCatalyst
Industry UsesSurfactant (surface active agent)
Methods of ManufacturingSulfonation of ethylbenzene with sulfuric acid
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzenesulfonic acid, 4-ethyl-: ACTIVE
Benzenesulfonic acid, ethyl-: ACTIVE
応用分野
使用4-Ethylbenzenesulfonic acid was used to dope high conducting polypyrrole thin films.
調製方法
4-Ethylbenzenesulfonic acid is produced by sulfonating ethylbenzene with sulfuric acid. It is separated from the isomers via the aniline salt.
上流・下流製品情報
上流原料
関連反応
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