1,3-ジメチル-1H-ピラゾール-4-カルブアルデヒド

1,3-dimethyl-1H-pyrazole-4-carbaldehyde

HCID 847285

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 25016-12-0
標準SMILES: Cc1nn(C)cc1C=O
InChIKey: IGJREDVLGVEPFI-UHFFFAOYSA-N
分子式: C6H8N2O
平均分子量: 124.14 g/mol
単同位体質量: 124.06366288

概要

1,3-Dimethyl-1H-pyrazole-4-carbaldehyde is an arenecarbaldehyde.

名称と識別子

優先名称: 1,3-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1,3-dimethylpyrazole-4-carbaldehyde
現地名: 1,3-ジメチル-1H-ピラゾール-4-カルブアルデヒド
英語名: 1,3-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE
分子式: C6H8N2O
分子量: 124.14

名称と別名

1,3-Dimethyl-1H-pyrazole-4-carbaldehyde25016-12-01,3-Dimethyl-1H-pyrazole-4-carboxaldehydeDTXSID20357205RefChem:414561DTXCID90308264673-184-91,3-dimethylpyrazole-4-carbaldehyde1H-Pyrazole-4-carboxaldehyde, 1,3-dimethyl-MFCD00159635SCHEMBL3080281,3-Dimethyl-4-formylpyrazole

名称をさらに表示

1,3-ジメチル-1H-ピラゾール-4-カルブアルデヒドAKOS B000370AKOS PAO-0261ART-CHEM-BB B000370TIMTEC-BB SBB0000171,3-Dimethylpyrazole-4-carboxaldehyde3-diMethyl-1H-pyrazole-4-carbaldehyde1,3-Dimethyl-1H-pyrazol-4-carbaldehyde

IGJREDVLGVSCHEMBL2517327CHEBI:229421IGJREDVLGVEPFI-UHFFFAOYSA-NALBB-000183SBB000017STK251872AKOS000164345

データベース識別子

CAS: 25016-12-0
PubChem CID: 847285
DTXSID: DTXSID20357205
ChEBI: CHEBI:229421
EC Number: 673-184-9
Nikkaji: J2.690.028J

物性

構造計算による物性

XLogP: 0.1
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: 1
重原子数: 9
形式電荷: 0
複雑度: 116

物理化学的性質

融点: 50 ℃ · 50℃
沸点: 98 · 98-100℃ (760 Torr)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3
InChIKey: IGJREDVLGVEPFI-UHFFFAOYSA-N
SMILES: N1(C)C=C(C=O)C(C)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.