ニトロ酢酸メチル

Methyl 2-nitroacetate

HCID 17206CAS 1026231-36-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C[N+](=O)[O-]
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
分子式: C3H5NO4
平均分子量: 119.08 g/mol
単同位体質量: 119.02185764

概要

RN & N1 from CA Col 90 Form Index

名称と識別子

優先名称: Methyl 2-nitroacetate
IUPAC: methyl 2-nitroacetate
現地名: ニトロ酢酸メチル
英語名: Methyl nitroacetate
分子式: C3H5NO4
分子量: 119.08

名称と別名

Methyl nitroacetateMethyl 2-nitroacetate2483-57-0Nitroacetic acid methyl esterACETIC ACID, NITRO-, METHYL ESTERDTXSID10179539RefChem:166074DTXCID20102030219-622-0MFCD00075480Acetic acid, 2-nitro-, methyl esterEINECS 219-622-0

名称をさらに表示

ニトロ酢酸メチルニトロ酢酸メチル2-ニトロ酢酸メチルメチル 2-ニトロアセタートMethyl nitrozcetateMethylNitroacetate>Methylnitroacetate,98%METHYL ALFA NITROACETATEnitro-aceticacimethylester

NSC 16153BRN 17586704-02-00-00537 (Beilstein Handbook Reference)NSC-16153methyl nitro acetateMethyl2-nitroacetateMethyl a-nitroacetateMethyl alpha-nitroacetate

データベース識別子

CAS: 1026231-36-6、2483-57-0
PubChem CID: 17206
DTXSID: DTXSID10179539
UNII: 9W8QWD5RU2
EC Number: 219-622-0
Nikkaji: J129.146G

物性

構造計算による物性

XLogP: 0.1
極性表面積: 72.1 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: 2
重原子数: 8
形式電荷: 0
複雑度: 104

物理化学的性質

沸点: 195 · 195-198 °C (lit.)
比重(密度): 1.294 g/mL · 1.294 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.425(lit.)
闪点: 221 °F · 221 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: エタノール、エーテル、およびほとんどの有機溶媒と混和します。
外見: clear liquid
酸解離定数(Pka): 5.73 · 5.73±0.29(Predicted)
色: Colorless to Light yellow
BRN: 1758670 · 1758670
InChI: InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C[N+]([O-])=O
CAS データベース: 2483 · 2483-57-0(CAS DataBase Reference)
NISTの化学物質情報: Acetic acid, nitro-, methyl ester(2483-57-0)

化学的性質

化学的特性clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

F: 8
wgk: 2
rtecs: AJ1093000
hs_code: 29161995
risk_code: 36/37/38
消防法: 危-5-II
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Methyl nitroacetate is used in the synthesis of aromatic and heteroaromatic linear (E)-alfa-nitro-arylpentenoates. It is also used to prepare phenyliodonium ylide. Further, it is utilized in the highly enantioselective and diastereoselective copper(I)-catalyzed cyclopropanation of alkenes. In addition to this, it is employed in the production of methyl (Z)-2-nitro-3-(4-nitrophenyl)-2-propenoate through reaction with 4-nitrobenzylideneaniline.