炭酸4-ニトロフェニル=5-チアゾリルメチル

4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate

HCID 9882147

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 144163-97-3
標準SMILES: O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
分子式: C11H8N2O5S
平均分子量: 280.26 g/mol
単同位体質量: 280.01539236

名称と識別子

優先名称: 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate
IUPAC: (4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate
現地名: 炭酸4-ニトロフェニル=5-チアゾリルメチル
英語名: ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate
分子式: C11H8N2O5S
分子量: 280.26

名称と別名

4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonateRefChem:525971680-587-3144163-97-3((5-THIAZOLYL)METHYL)-(4-NITROPHENYL)CARBONATE4-Nitrophenyl (thiazol-5-ylmethyl) carbonateThiazolylmethyl-4-nitrophenylcarbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester(4-nitrophenyl) thiazol-5-ylmethyl carbonateMFCD09750981C11H8N2O5S(4-nitrophenyl) 1,3-thiazol-5-ylmethyl Carbonate

名称をさらに表示

(4-ニトロフェニル)(1,3-チアゾール-5-イル)メチル水素カルボナート炭酸4-ニトロフェニル5-チアゾリルメチル4-ニトロフェニル (1,3-チアゾール-5-イル)メチルカルボナート炭酸4-ニトロフェニル=5-チアゾリルメチルNCTcarbonic acid 4-nitrophenyl 5-thiazolylmethyl esterRitonavir middle 25-(p-NitrophenoxycarbonyloxyMethyl)4-Nitrophenyl 5-thiazolylmethyl carbonate[(5-Thiazol)Methyl]-(4-nitrophenyl)carbonate((5-Thiazolyl)methyl)-(4-nitrophenyl)carbote

4-Nitrophenyl (1,3-thiazol-5-yl)methyl carbonate4-nitrophenyl thiazol-5-ylmethyl carbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester; (4-Nitrophenyl) thiazol-5-ylmethyl carbonate; Thiazolylmethyl-4-nitrophenylcarbonateEC 680-587-3SCHEMBL272963DTXSID10432333FTEKBGGQRNJIPQ-UHFFFAOYSA-NAKOS015889239

データベース識別子

CAS: 144163-97-3
PubChem CID: 9882147
DTXSID: DTXSID10432333
EC Number: 680-587-3
Nikkaji: J3.400.971F

物性

構造計算による物性

XLogP: 2.5
極性表面積: 122 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 19
形式電荷: 0
複雑度: 328

物理化学的性質

融点: 65 · 65-67°C
沸点: 475.3 · 475.3±45.0 °C(Predicted)
比重(密度): 1.485 · 1.485
貯蔵温度: 2 · Keep in dark place,Sealed in dry,2-8°C
溶解性: クロロホルム、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): 1.86 · 1.86±0.10(Predicted)
色: ペールイエロー
InChI: InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
SMILES: C(OCC1SC=NC=1)(=O)OC1=CC=C([N+]([O-])=O)C=C1
CAS データベース: 144163 · 144163-97-3(CAS DataBase Reference)

化学的性質

化学的特性Pale-Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.