2-ヒドロキシエタンスルホナート

Isethionic Acid

HCID 7866CAS 107-36-8

基本情報

標準SMILES: O=S(=O)(O)CCO
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
分子式: C2H6O4S
平均分子量: 126.13 g/mol
単同位体質量: 125.99867967

概要

Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.

名称と識別子

優先名称: Isethionic Acid
IUPAC: 2-hydroxyethanesulfonic acid
現地名: 2-ヒドロキシエタンスルホナート
英語名: 2-Hydroxyethanesulphonic acid
分子式: C2H6O4S
分子量: 126.13

名称と別名

ISETHIONIC ACID107-36-82-Hydroxyethanesulfonic acidHydroxyethylsulfonic acidEthanesulfonic acid, 2-hydroxy-NSC-6051697J3QN9884CHEBI:1157DTXSID1041427Acid, IsethionicIsethionate, SodiumRefChem:148926

名称をさらに表示

2-ヒドロキシ-1-エタンスルホン酸2-ヒドロキシエタンスルホン酸イセチオ酸イセチオニン酸[2-ヒドロキシエタンスルホン酸]イセチオン酸2-ヒドロキシエタン-1-スルホン酸2-ヒドロキシエタンスルホナート70% 2-ヒドロキシエタンスルホン酸溶液Isethionate2-HydroxyethanesulfonateC05123usafdo-14NSC 60516isethionicIsethionicicisethionicaciisothionicacid

Acid, HydroxyethylsulfonicDTXCID9021427203-484-32-Hydroxyethanesulphonic acid2-Hydroxyethane-1-sulfonic acidEthanolsulfonic acidCaswell No. 502USAF DO-14

データベース識別子

CAS: 107-36-8
PubChem CID: 7866
DTXSID: DTXSID1041427
ChEBI: CHEBI:1157
UNII: 97J3QN9884
EC Number: 203-484-3
Nikkaji: J5.057A

物性

構造計算による物性

XLogP: -1.6
極性表面積: 83 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 117

実験および物理化学的性質

Solubility1000 mg/mL

Melting Point< 25 °C

Physical DescriptionSolid

物理化学的性質

融点: 25 °C · <25 °C
沸点: 226 ℃ · 226℃ at 101.3kPa
比重(密度): 1.344 · 1.344 (estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: メタノール（微量）、水（可溶）
外見: 無色溶液
酸解離定数(Pka): 1.39 · 1.39±0.50(Predicted)
色: Colorless to light yellow
InChI: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(S(O)(=O)=O)CO
LogP: -1.65 at · -1.65 at 25℃ and pH2
CAS データベース: 107 · 107-36-8(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Hydroxyethanesulfonic acid (107-36-8)

化学的性質

化学的特性Liquid. Very soluble in water; insoluble in alcohol.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.7% (1 of 137) of reports.

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P273, 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 137 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25109

Ethanesulfonic acid, 2-hydroxy-: 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.

Hazard Classes and CategoriesSkin Corr. 1A (97.8%)

安全データ

tsca: TSCA listed
ridadr: 3265
hs_code: 2930909899
risk_code: 40
hazard_code: Xn
safety_code: 22-36
hazard_class: 8
packing_group: Ⅲ

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationEthanesulfonic acid, 2-hydroxy-: ACTIVE

応用分野

使用Detergents, surfactants, synthesis.

サプライヤー50 社

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

補足説明

定義ChEBI: An alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group.