CAS 41687-30-3 Ethanol, 2-[(3-nitrophenyl)sulfonyl]- (HCID 170561)

基本情報

CAS: 41687-30-3
標準SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)CCO)c1
InChIKey: VMORQDKKMBAQPJ-UHFFFAOYSA-N
分子式: C8H9NO5S
平均分子量: 231.23 g/mol
単同位体質量: 231.02014356

名称と識別子

優先名称: Ethanol, 2-[(3-nitrophenyl)sulfonyl]-
IUPAC: 2-(3-nitrophenyl)sulfonylethanol
現地名: 2-[(3-ニトロフェニル)スルホニル]エタノール
英語名: 2-(3-NITROPHENYLSULFONYL)ETHANOL
分子式: C8H9NO5S
分子量: 231.23

名称と別名

Ethanol, 2-[(3-nitrophenyl)sulfonyl]-2-((3-Nitrophenyl)sulfonyl)ethanolEINECS 255-501-92-((3-Nitrophenyl)sulphonyl)ethanolEthanol, 2-((3-nitrophenyl)sulfonyl)-DTXSID2068343EC 255-501-92-[(3-Nitrophenyl)sulfonyl]ethanol2-[(3-Nitrophenyl)sulphonyl]ethanolRefChem:592130DTXCID6039972255-501-9

名称をさらに表示

2-[(3-ニトロフェニル)スルホニル]エタノール2-(3-ニトロフェニルスルホニル)エタノール(3-ニトロフェニル)β-ヒドロキシエチルスルホン2-[(3-nitrophenyl)sulfonyl]-ethano2-((3-Nitrophenyl)sulfonyl)ethan-1-ol(3-Nitrophenyl)β-hydroxyethyl sulfone

41687-30-32-(3-Nitrophenylsulfonyl)ethanol2-(3-nitrophenyl)sulfonylethanolSCHEMBL8541542-(m-nitrobenzenesulfonyl)ethanol2-(3-nitrobenzenesulfonyl)ethanol2-(3-nitrobenzenesulfonyl) ethanol2-(3-nitro-phenylsulfonyl)-ethanol

データベース識別子

CAS: 41687-30-3
PubChem CID: 170561
DTXSID: DTXSID2068343
EC Number: 255-501-9
Nikkaji: J64.468D

物性

構造計算による物性

XLogP: -0.2
極性表面積: 109 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 315

物理化学的性質

融点: 76 · 76-78 °C (lit.)
沸点: 104.7 ℃ · 104.7℃ at 95.992kPa
比重(密度): 0.588 g/cm3 · 0.588g/cm3 at 32℃
蒸気圧: 0 Pa · 0Pa at 25℃
貯蔵温度: room temp
外見: Solid
酸解離定数(Pka): 13.56 · 13.56±0.10(Predicted)
主な用途: 診断アッセイの製造血液学組織学
InChI: 1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2
InChIKey: VMORQDKKMBAQPJ-UHFFFAOYSA-N
SMILES: OCCS(=O)(=O)c1cccc(c1)[N+]([O-])=O
LogP: 0.32 at · 0.32 at 32℃ and pH4.37
EPAの化学物質情報: 2 · Ethanol, 2-[(3-nitrophenyl)sulfonyl]- (41687-30-3)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 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.