2-ニトロシクロヘキサノン

2-Nitrocyclohexanone

HCID 521241CAS 4883-67-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCCCC1[N+](=O)[O-]
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
分子式: C6H9NO3
平均分子量: 143.14 g/mol
単同位体質量: 143.05824315

名称と識別子

優先名称: 2-Nitrocyclohexanone
IUPAC: 2-nitrocyclohexan-1-one
現地名: 2-ニトロシクロヘキサノン
英語名: 2-Nitrocyclohexanone
分子式: C6H9NO3
分子量: 143.14

名称と別名

2-NitrocyclohexanoneDTXSID50334589RefChem:477201DTXCID602856794883-67-42-nitrocyclohexan-1-oneCyclohexanone, 2-nitro-.alpha.-NitrocyclohexanoneMFCD00001627nitrocyclohexanone2-nitro-cyclohexan-1-one2-Nitrocyclohexanone, 99%

名称をさらに表示

2-ニトロシクロヘキサノン2-ニトロシクロヘキサン-1-オン2-ニトロ-1-シクロヘキサノンalpha-Nitrocyclohexanone2-Nitrocyclohexanone 99%Cyclohexanone, 2-nitro- (6CI, 7CI, 8CI, 9CI)

SCHEMBL2159399EAA88367AKOS005137917AT32660BS-22944CS-0214598EN300-182603F639512

データベース識別子

CAS: 4883-67-4
PubChem CID: 521241
DTXSID: DTXSID50334589
EC Number: 628-275-8
Nikkaji: J308.117F

物性

構造計算による物性

XLogP: 0.9
極性表面積: 62.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 39 · 39-43 °C (lit.)
沸点: 84 · 84-86 °C(Press: 0.4 Torr)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
酸解離定数(Pka): 5.84 · 5.84±0.20(Predicted)
外見: solid
InChI: InChI=1S/C6H9NO3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
SMILES: C1(=O)CCCCC1[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

安全データ

wgk: 3
hs_code: 2914790090
risk_code: 22-36
hazard_code: Xi
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

一般的な説明The tautomerization rates of 2-nitrocyclohexanone (2-NCH) has been studied spectrophotometrically in several organic aprotic solvents and their binary mixtures.