4-ニトロベンゼンスルホン酸(S)-グリシジル

(S)-(+)-Glycidyl-4-nitrobenzoate

HCID 10868995

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 118712-60-0
標準SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)OC[C@@H]2CO2)cc1
InChIKey: CXYDYDCHYJXOEY-QMMMGPOBSA-N
分子式: C9H9NO6S
平均分子量: 259.24 g/mol
単同位体質量: 259.01505818

名称と識別子

優先名称: (S)-(+)-Glycidyl-4-nitrobenzoate
IUPAC: [(2S)-oxiran-2-yl]methyl 4-nitrobenzenesulfonate
現地名: 4-ニトロベンゼンスルホン酸(S)-グリシジル
英語名: (S)-(+)-Glycidyl-4-nitrobenzenesulfonate
分子式: C9H9NO6S
分子量: 259.24

名称と別名

118712-60-0(S)-(+)-Glycidyl-4-nitrobenzoateRefChem:407635801-636-9(S)-oxiran-2-ylmethyl 4-nitrobenzenesulfonate(S)-(+)-Glycidyl-4-nitrobenzenesulfonate(S)-Glycidyl 4-Nitrobenzenesulfonate[(2S)-oxiran-2-yl]methyl 4-nitrobenzenesulfonateBenzenesulfonic acid,4-nitro-, (2S)-2-oxiranylmethyl esterMFCD08460170S-Glycidyl nosylate(S)-Glycidyl-4-nosylate

名称をさらに表示

4-ニトロベンゼンスルホン酸(S)-グリシジル4-ニトロベンゼンスルホン酸(S)-(+)-グリシジル4-ニトロベンゼンスルホン酸[(S)-オキシラン-2α-イル]メチル[(2S)-オキシラン-2-イル]メチル 4-ニトロベンゼン-1-スルホナート(S)-Glycidil-4-Nosylate(2S)-(+)-GLYCIDYL 4-NITROBENZOATE(S)-Glycidyl4-Nitrobenzenesulfonate>(S)-(+)-GLYCIDYL-4-NITRO BENZENESULFONATE(S)-(+)-GLYCIDYL-4-NITRO BENZENESULFONATE 99+%

(S)-(+)-Glycidyl-4-nitro benzenesulfonate4-Nitrobenzenesulfonic Acid (S)-Glycidyl EsterSCHEMBL1164097Benzenesulfonic acid, 4-nitro-, (2S)-oxiranylmethyl esterCXYDYDCHYJXOEY-QMMMGPOBSA-NAKOS015890571FG33690AC-18293

データベース識別子

CAS: 118712-60-0
PubChem CID: 10868995
EC Number: 801-636-9
Nikkaji: J967.766F

物性

構造計算による物性

XLogP: 0.7
極性表面積: 110 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 375

物理化学的性質

融点: 60 · 60-62 °C(lit.)
沸点: 440.3 · 440.3±20.0 °C(Predicted)
比重(密度): 1.527 · 1.527±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: slightly sol. in Chloroform
外見: powder to crystal
色: White to Orange to Green
InChI: InChI=1S/C9H9NO6S/c11-10(12)7-1-3-9(4-2-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
InChIKey: CXYDYDCHYJXOEY-QMMMGPOBSA-N
SMILES: C1(S(OC[C@@H]2CO2)(=O)=O)=CC=C([N+]([O-])=O)C=C1
CAS データベース: 118712 · 118712-60-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H228 (50%): Flammable solid [Danger Flammable solids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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.