3-ニトロピラゾール

3-Nitropyrazole

HCID 123419

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 26621-44-3
標準SMILES: O=[N+]([O-])c1ccn[nH]1
InChIKey: MZRUFMBFIKGOAL-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.08 g/mol
単同位体質量: 113.02252634

概要

structure given in first source

名称と識別子

優先名称: 3-Nitropyrazole
IUPAC: 5-nitro-1H-pyrazole
現地名: 3-ニトロピラゾール
英語名: 3-Nitro-1H-pyrazole
分子式: C3H3N3O2
分子量: 113.07

名称と別名

26621-44-33-NitropyrazoleDjw-94DTXSID20181168RefChem:504509DTXCID301036593-Nitro-1H-pyrazole5-nitro-1H-pyrazole1H-Pyrazole, 3-nitro-nitropyrazoleDjw 94MFCD00159621

名称をさらに表示

5-ニトロ-1H-ピラゾール3-ニトロピラゾール5‐ニトロ‐1H‐ピラゾール3-ニトロ-1H-ピラゾール3(5)-NitropyrazoleVITAS-BB TBB0006663-Nitropyrazole>3-Nitro-1H-pyrazoLSALOR-INT L119687-1EA

Pyrazole, 3-nitro-MFCD002387873-nitro-2H-pyrazole5-NITRO-1H-PYRAZOL5-nitropyrazoleaci-nitropyrazole3-Nitro-pyrazole3-nitro-(1H)pyrazole

データベース識別子

CAS: 26621-44-3
PubChem CID: 123419
DTXSID: DTXSID20181168
EC Number: 640-509-0
Nikkaji: J479.005G、J479.006E

物性

構造計算による物性

XLogP: 0.4
極性表面積: 74.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 99.2

物理化学的性質

融点: 173 · 173-175 °C
沸点: 334 · 334.0±15.0 °C(Predicted)
比重(密度): 1.552 · 1.552±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 8.32 · 8.32±0.10(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
InChIKey: MZRUFMBFIKGOAL-UHFFFAOYSA-N
SMILES: N1C=CC([N+]([O-])=O)=N1
CAS データベース: 26621 · 26621-44-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3(5)-nitropyrazole(26621-44-3)

化学的性質

化学的特性light brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (94.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22201

Hazard Classes and CategoriesAcute Tox. 4 (94.3%)

安全データ

hs_code: 2933199090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用3-Nitro-1H-pyrazole is a pyrazole compound with a nitro functional group, widely used in organic synthesis. The substance can be used in reaction systems such as substitution, nitration or condensation for the preparation of other heterocyclic compounds.