ニトロシクロペンタン

Nitrocyclopentane

HCID 75714

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2562-38-1
標準SMILES: O=[N+]([O-])C1CCCC1
InChIKey: CJSZWOGCKKDSJG-UHFFFAOYSA-N
分子式: C5H9NO2
平均分子量: 115.13 g/mol
単同位体質量: 115.06332853

名称と識別子

優先名称: Nitrocyclopentane
IUPAC: nitrocyclopentane
現地名: ニトロシクロペンタン
英語名: Nitrocyclopentane
分子式: C5H9NO2
分子量: 115.13

名称と別名

NitrocyclopentaneCyclopentane, nitro-CCRIS 5057EINECS 219-884-6CJSZWOGCKKDSJG-UHFFFAOYSA-DTXSID00180295RefChem:166089DTXCID10102786219-884-6CJSZWOGCKKDSJG-UHFFFAOYSA-NInChI=1/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H22562-38-1

名称をさらに表示

ニトロシクロペンタン1-ニトロシクロペンタンニトロシクロペンタン, 99%nitro-cyclopentan1-NitrocyclopentaneNITROCYCLOPENTANE, 97+%Nitrocyclopentane (NCyP)NITROCYCLOPENTANE ISO 9001：2015 REACH(1S,2S)-Methyl 2-aMinocyclopropanecarboxylate

NitrocyclopentaseMFCD00001362nitro-cyclopentaneNitrocyclopentane, 99%SCHEMBL264764SCHEMBL498638SCHEMBL7184730SCHEMBL8781626

データベース識別子

CAS: 2562-38-1
PubChem CID: 75714
DTXSID: DTXSID00180295
EC Number: 219-884-6
Nikkaji: J109.347I

物性

構造計算による物性

XLogP: 1.3
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: 8
形式電荷: 0
複雑度: 91.1

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

融点: 143 · 143-144 °C
沸点: 180 °C · 180 °C (lit.)
比重(密度): 1.086 g/mL · 1.086 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.454(lit.)
闪点: 153 °F · 153 °F
酸解離定数(Pka): 8.46 · 8.46±0.20(Predicted)
外見: liquid
BRN: 907079 · 907079
InChI: 1S/C5H9NO2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2
InChIKey: CJSZWOGCKKDSJG-UHFFFAOYSA-N
SMILES: [O-][N+](=O)C1CCCC1
CAS データベース: 2562 · 2562-38-1

化学的性質

化学的特性Clear pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 reports by companies from 5 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 (13.3%)

安全データ

wgk: 3
rtecs: GY4657500
ridadr: 2810
hs_code: 29042000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
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

一般的な説明Nitrocyclopentane, a secondary nitroalkane, was examined for its ability to induce DNA repair in rat hepatocytes. The nitronate of nitrocyclopentane was mutagenic in Salmonella strains TA100 and TA102.

調製方法 · 1 件

製造方法Bromocyclopentane (22.0 g, 0.15 mol) was added to a soln of NaNO2 (18 g, 0.26 mol) in dry DMSO (100 mL) at 15 ℃ and the mixture was stirred at this temperature for 3 h. The mixture was poured into ice water (250 mL) and extracted with petroleum ether (bp 35-37 ℃; 4 × 50 mL). The combined organic extracts were washed with H2O (4× 50 mL), dried (MgSO4), and concentrated under reduced pressure. The residue was distilled to give Nitrocyclopentane; yield: 9.9 g (58%); bp 62 ℃/8 Torr; nD/20 1.4538. Synthesis of Nitrocyclopentane

上流・下流製品情報

下流製品

N-Cyclopentylhydroxylamine

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化合物ノート

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