5-ニトロフラン-2-カルボン酸メチル

Methyl 5-nitro-2-furoate

HCID 94882

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1874-23-3
標準SMILES: COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UTLKCGPAJUYGOM-UHFFFAOYSA-N
分子式: C6H5NO5
平均分子量: 171.11 g/mol
単同位体質量: 171.01677226

概要

Methyl 5-nitro-2-furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.

名称と識別子

優先名称: Methyl 5-nitro-2-furoate
IUPAC: methyl 5-nitrofuran-2-carboxylate
現地名: 5-ニトロフラン-2-カルボン酸メチル
英語名: Methyl 5-nitro-2-furoate
分子式: C6H5NO5
分子量: 171.11

名称と別名

Methyl 5-nitro-2-furoate1874-23-3methyl 5-nitrofuran-2-carboxylate5-Nitro-2-furoic acid methyl esterMethyl 5-nitropyromucate2-Furancarboxylic acid, 5-nitro-, methyl ester2-Furoic acid, 5-nitro-, methyl ester71QM4E6J90NSC-6457DTXSID50172049RefChem:157698DTXCID8094540

名称をさらに表示

5-ニトロフラン-2-カルボン酸メチル5-ニトロ-2-焦性粘液酸メチル5-ニトロ-2-フランカルボン酸メチルメチル 5-ニトロフラン-2-カルボキシラートmethylnitrofuroateRARECHEM AL BF 0008methyl5-nitrofuroatemethyl5-nitropyromucatemethyl5’-nitropyromucate

Methyl nitrofuroateMFCD00051956Methyl 5-nitrofuroateMethyl 5'-nitropyromucateMethyl 5-nitro-2-furancarboxylateNSC 64575-Nitro-2-furancarboxylic acid methyl estermethyl-5-NITRO-2-FUROATE

データベース識別子

CAS: 1874-23-3
PubChem CID: 94882
DTXSID: DTXSID50172049
ChEMBL: CHEMBL120921
ChEBI: CHEBI:189109
UNII: 71QM4E6J90
EC Number: 674-529-6
Nikkaji: J49.606E

物性

構造計算による物性

XLogP: 1
極性表面積: 85.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 199

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 78 · 78-82 °C (lit.)
沸点: 301.06 °C · 301.06°C (rough estimate)
比重(密度): 1.6529 · 1.6529 (rough estimate)
屈折率: 1.5423 · 1.5423 (estimate)
貯蔵温度: 2 · 2-8°C
BRN: 165132 · 165132
InChI: 1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChIKey: UTLKCGPAJUYGOM-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(o1)[N+]([O-])=O
CAS データベース: 1874 · 1874-23-3(CAS DataBase Reference)

化学的性質

化学的特性yellowish crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (20%)

安全データ

wgk: 3
rtecs: LV2013000
hs_code: 29321900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Methyl 5-nitro-2-furoate may be used in the synthesis of 5-nitro-2-furoylhydrazine and 5-nitro-2-furamide.

一般的な説明Methyl 5-nitro-2-furoate is a nitrofuran derivative. Its density, freezing point and refractive index have been evaluated. The reduction of methyl 5-nitro-2-furoate using milk xanthine oxidase has been reported to form methyl 5-hydroxylamino-2-furoate and methyl 5-amino-2-furoate. The utility of methyl 5-nitro-2-furoate as a matrix compound for matrix assisted ionization vacuum (MAIV) has been assessed using bovine insulin as an analyte.