1-ニトロ-1-シクロヘキセン

1-Nitrocyclohexene

HCID 75713CAS 2562-37-0

基本情報

標準SMILES: O=[N+]([O-])C1=CCCCC1
InChIKey: DJBRXNRKYAWTBL-UHFFFAOYSA-N
分子式: [C6H9-NO2]
平均分子量: 127.14 g/mol
単同位体質量: 127.06332853

概要

1-nitrocyclohexene is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a carbocyclic compound and a C-nitro compound.

名称と識別子

優先名称: 1-Nitrocyclohexene
IUPAC: 1-nitrocyclohexene
現地名: 1-ニトロ-1-シクロヘキセン
英語名: 1-NITRO-1-CYCLOHEXENE
分子式: C6H9NO2
分子量: 127.14

名称と別名

1-Nitrocyclohexene1-Nitro-1-cyclohexene1-Nitrocyclohex-1-eneH6PSH8C6BMEINECS 219-883-0CHEBI:73802DTXSID40180294RefChem:76588DTXCID50102785219-883-0DJBRXNRKYAWTBL-UHFFFAOYSA-NInChI=1/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H

名称をさらに表示

ニトロシクロヘキセン1-ニトロシクロヘキセン1-ニトロ-1-シクロヘキセンNitrocyclohexene1-Nitro-1-cyclohexene 99%1-NITRO-1-CYCLOHEXENE ISO 9001：2015 REACHNitrocyclohexene, 1-: (1-Nitrocyclohex-1-ene)

2562-37-01-nitro-cyclohexeneCyclohexene, 1-nitro-MFCD00001540UNII-H6PSH8C6BMSCHEMBL458470SCHEMBL67374881-Nitro-1-cyclohexene, 99%

データベース識別子

CAS: 2562-37-0
PubChem CID: 75713
DTXSID: DTXSID40180294
ChEBI: CHEBI:73802
UNII: H6PSH8C6BM
EC Number: 219-883-0
Nikkaji: J192.062F、J3.558.640G

物性

構造計算による物性

XLogP: 1.8
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 146

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

物理化学的性質

沸点: 66 · 66-68 °C/1.5 mmHg(lit.)
比重(密度): 1.127 g/mL · 1.127 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.505(lit.)
闪点: 79 °C · 79 °C
貯蔵温度: 2 · 2-8°C
外見: liquid
InChI: 1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKey: DJBRXNRKYAWTBL-UHFFFAOYSA-N
SMILES: [O-][N+](=O)C1=CCCCC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2A (100%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

安全データ

wgk: 3
ridadr: 2810
hs_code: 2904200090
risk_code: 36
hazard_code: Xi
safety_code: 26
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用1-Nitro-1-cyclohexene was used in the preparation of substituted anilines via chemoselective hydrogenation catalyzed by supported gold nanoparticles (Au/TiO2 and Au/Fe2O3).

一般的な説明Chemoselective hydrogenation of 1-nitro-1-cyclohexene catalyzed by gold nanoparticles supported on TiO2 or Fe2O3 has been reported.