CAS 446292-04-2 4-(4-Nitrophenyl)-morpholin-3-ON (HCID 11447375)

基本情報

CAS: 446292-04-2
標準SMILES: O=C1COCCN1c1ccc([N+](=O)[O-])cc1
InChIKey: OWMGEFWSGOTGAU-UHFFFAOYSA-N
分子式: C10H10N2O4
平均分子量: 222.2 g/mol
単同位体質量: 222.0640568

名称と識別子

優先名称: 4-(4-Nitrophenyl)-morpholin-3-ON
IUPAC: 4-(4-nitrophenyl)morpholin-3-one
英語名: 4-(4-Nitrophenyl)morpholin-3-one
分子式: C10H10N2O4
分子量: 222.2

名称と別名

4-(4-NITROPHENYL)-3-MORPHOLINONE4-(4-Nitrophenyl)-morpholin-3-ONEC 610-199-1RefChem:514460610-199-14-(4-nitrophenyl)morpholin-3-one446292-04-2MFCD082367413-Morpholinone, 4-(4-nitrophenyl)-4-(4-nitrophenyl)-3-oxomorpholine3-Morpholinone,4-(4-nitrophenyl)-SCHEMBL78624

名称をさらに表示

4-(4-nitrophenyl)-3-morpholine4-(4-nitrophenyl)morphin-3-one4-(4-nitrophenyl)morpholine-3-one4-(3-oxo-4-morpholine) nitrobenzene4- (4-Nitrophenyl) Morpholin-3-One/CAS 446292-04-2

GE-0240AC-264424-(3-Oxo-4-morpholinyl)nitrobenzene4-(4-Nitrophenyl)-3-morpholinone; 4-(3-Oxo-4-morpholinyl)nitrobenzene; 4-(4-Nitrophenyl)-3-oxomorpholine; 4-(4-Nitrophenyl)morpholin-3-oneYZ6LB5TLR9A851969DTXSID20466164OWMGEFWSGOTGAU-UHFFFAOYSA-N

データベース識別子

CAS: 446292-04-2
PubChem CID: 11447375
DTXSID: DTXSID20466164
UNII: YZ6LB5TLR9
EC Number: 610-199-1

物性

構造計算による物性

XLogP: 0.8
極性表面積: 75.4 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 281

物理化学的性質

沸点: 516.8 · 516.8±45.0 °C(Predicted)
比重(密度): 1.397 · 1.397
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): -4.12 · -4.12±0.20(Predicted)
外見: 個体
色: オフホワイトからイエロー
InChI: InChI=1S/C10H10N2O4/c13-10-7-16-6-5-11(10)8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2
InChIKey: OWMGEFWSGOTGAU-UHFFFAOYSA-N
SMILES: N1(C2=CC=C([N+]([O-])=O)C=C2)CCOCC1=O

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 04-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13365

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

hs_code: 29349990
safety_code: 24/25
hazard_class: IRRITANT

化学と産業

応用分野

説明4-(4-Nitrophenyl)morpholin-3-one is a nitro compound that has been shown to be magnetic and show an operational chemical formula. It has been studied in techniques such as magnetic resonance imaging (MRI) and X-ray crystallography.

使用4-(4-Nitrophenyl)morpholin-3-one is a reagent used in the preparation of various Morpholine based pharmaceuticals.