1,2-エタンジスルホン酸二水和物

1,2-Ethanedisulfonic Acid

HCID 8032CAS 110-04-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(O)CCS(=O)(=O)O
InChIKey: AFAXGSQYZLGZPG-UHFFFAOYSA-N
分子式: C2H6O6S2
平均分子量: 190.2 g/mol
単同位体質量: 189.96058025

名称と識別子

優先名称: 1,2-Ethanedisulfonic Acid
IUPAC: ethane-1,2-disulfonic acid
現地名: 1,2-エタンジスルホン酸二水和物
英語名: 1,2-Ethanedisulfonic acid
分子式: C2H6O6S2
分子量: 190.2

名称と別名

1,2-ETHANEDISULFONIC ACID110-04-3Allergosil1,2-Ethanedisulphonic acidDL69Y31QQVEINECS 203-732-0DTXSID001490891,2-ETHANEDISULFONIC ACID [MI]1,2-ETHANEDISULFONIC ACID, FREE ACIDRefChem:412059DTXCID6071580203-732-0

名称をさらに表示

1,2-エタンジスルホン酸二水和物エタン-1,2-ジスルホン酸1,2-エタンジスルホン酸1.2-エタンジスルフォン酸1,2-エタンジスルホン酸 HYDRATE1,2-エタンジスルホン酸 DIHYDRATENSC-164Ethanedisulphonicacidethylene disulfonic acidETHANEDISULFONIC ACID(1,2-)1,2-Ethanedisulfonic Acid Ethane-1,2-disulfonic acid hydrate

ethane-1,2-disulfonic acidethylenedisulfonic acidethane disulfonic acidMFCD00069901UNII-DL69Y31QQVEthane-alpha,beta-disulfonic Acid; Ethanedisulfonic Acid; Ethylenedisulfonic Acid;Mesna Impurity 9ethandisulfonic acid

データベース識別子

CAS: 110-04-3
PubChem CID: 8032
DTXSID: DTXSID00149089
ChEMBL: CHEMBL4546972
UNII: DL69Y31QQV
EC Number: 203-732-0
Nikkaji: J23.388I

物性

構造計算による物性

XLogP: -2
極性表面積: 126 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 109 °C · 109 °C
比重(密度): 1.545 · 1.545 (estimate)
屈折率: 1.563 · 1.5630 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（控えめに）
外見: 個体
酸解離定数(Pka): 0.71 · 0.71±0.50(Predicted)
色: ホワイトからオフホワイト
水溶解度: 溶ける
Merck: 14 · 14,3724
InChI: InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)
InChIKey: AFAXGSQYZLGZPG-UHFFFAOYSA-N
SMILES: C(S(O)(=O)=O)CS(O)(=O)=O
CAS データベース: 110 · 110-04-3(CAS DataBase Reference)

化学的性質

化学的特性Off-white to greysh-beige crystals and powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H290 (22.2%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesMet. Corr. 1 (22.2%)；Skin Corr. 1C (100%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2A (11.1%)

安全データ

ridadr: 2585
hs_code: 29041000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-27
hazard_class: 8
packing_group: II

化学と産業

応用分野

使用It is employed in the preparation of "edisylate" salts. It is also used in biological studies to evaluate cellular metabolism and allergy using guinea pigs as the subject of the studies.