1-フェニル-1H-ピラゾール-4-カルブアルデヒド

1-Phenyl-1H-pyrazole-4-carbaldehyde

HCID 952089CAS 54605-72-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cnn(-c2ccccc2)c1
InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N
分子式: C10H8N2O
平均分子量: 172.18 g/mol
単同位体質量: 172.06366288

名称と識別子

優先名称: 1-Phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-phenylpyrazole-4-carbaldehyde
現地名: 1-フェニル-1H-ピラゾール-4-カルブアルデヒド
英語名: 1-Phenyl-1H-pyrazole-4-carbaldehyde
分子式: C10H8N2O
分子量: 172.18

名称と別名

1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-0DTXSID50359212RefChem:76933DTXCID903102661-Phenyl-1H-pyrazole-4-carboxaldehyde1-phenylpyrazole-4-carbaldehyde1-PHENYLPYRAZOLE-4-CARBOXALDEHYDEMFCD021795681H-Pyrazole-4-carboxaldehyde, 1-phenyl-1H-Pyrazole-4-carboxaldehyde,1-phenyl-1923860-91-6

名称をさらに表示

1-フェニル-1H-ピラゾール-4-カルブアルデヒド1-フェニル-1H-ピラゾール-4-カルボキシアルデヒドAKOS PAO-0282AKOS BBS-00006876CHEMBRDG-BB 4301500TIMTEC-BB SBB0105391-phenypyrazole-4-carbaldehyde1-phenyl-4-pyrazolecarboxaldehyde1-Phenyl-1H-pyrazol-4-carbaldehyd1-Phenyl-1H-pyrazol-4-carbaldehyde

SCHEMBL70114orb3022903TPL0092PHVRLPFVPVKYOI-UHFFFAOYSA-Nphenyl-1H-pyrazole-4-carbaldehydeALBB-000104SBB010539STK120826

データベース識別子

CAS: 54605-72-0
PubChem CID: 952089
DTXSID: DTXSID50359212
EC Number: 664-295-3
Nikkaji: J1.245.807J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 34.9 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: 2
重原子数: 13
形式電荷: 0
複雑度: 178

物理化学的性質

融点: 84 · 84-88 °C
沸点: 312.7 · 312.7±15.0 °C(Predicted)
比重(密度): 1.15 · 1.15±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: soluble in Toluene
酸解離定数(Pka): -2.57 · -2.57±0.10(Predicted)
外見: 個体
色: ペールイエロー
InChI: InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C=C(C=O)C=N1
CAS データベース: 54605 · 54605-72-0(CAS DataBase Reference)

化学的性質

化学的特性White crystal

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-37/39-36/37-3/7
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-Phenylpyrazole-4-carboxaldehyde is used to synthesize phenyl-pyrazolyl acrylic acid benzylidene carbohydrazide derivatives with antichagasic activities. It is also used to prepare ORL1 receptor antagonists.