CAS 947-95-5 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde (HCID 613027)

概要

structure in first source

名称と識別子

優先名称: 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde
現地名: 1-フェニル-3-メチル-5-クロロ-1H-ピラゾール-4-カルボアルデヒド
英語名: 5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
分子式: C11H9ClN2O
分子量: 220.65

名称と別名

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehydeDTXSID10346527RefChem:534726DTXCID00297599947-95-55-chloro-3-methyl-1-phenylpyrazole-4-carbaldehydeMFCD001007555-Chloro-4-formyl-3-methyl-1-phenylpyrazole5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde5-chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehydeTeneligliptin Impurity 97

名称をさらに表示

2-フェニル-3-クロロ-5-メチル-2H-ピラゾール-4-カルボアルデヒド5-クロロ-3-メチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド1-フェニル-3-メチル-5-クロロ-1H-ピラゾール-4-カルボアルデヒド5-クロロ-3-メチル-1-フェニル-4-ピラゾールカルボキシアルデヒド塩化物5-クロロ-3-メチル-1-フェニルピラゾール-4-カルボキシアルデヒド5-クロロ-3-メチル-1-フェニル-1H-ピラゾール-4-カルボキシアルデヒド5-クロロ-3-メチル-1-フェニル-1H-ピラゾール-4-カルブアルデヒド5-クロロ-3-メチル-1-フェニルピラゾール-4-カルバルデヒド5-クロロ-3-メチル-1-フェニル-4-ピラゾールカルボキシアルデヒド5-クロロ-3-メチル-1-フェニル-1H-ピラゾール-4-カルバルデヒドAKOS B018718OTAVA-BB BB01110703595-CHLORO-3-METHYL-1-PHENYL PYRAZOLE-4-ALLDEHYDE5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole5-chloro-3-methyl-1-phenylpyrazole-4-formaldehyde

5-Chloro-3-methyl-1-phenyl pyrazole-4-aldehydeorb3144345SCHEMBL1267498ALBB-004688CS-M3111AKOS BBS-00001388BBL008402EBC-71075

データベース識別子

CAS: 947-95-5
PubChem CID: 613027
DTXSID: DTXSID10346527
EC Number: 625-915-8
Nikkaji: J381.671K

物性

構造計算による物性

XLogP: 2.7
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: 15
形式電荷: 0
複雑度: 231

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 145 · 145-148 °C (lit.)
沸点: 356.1 · 356.1±37.0 °C(Predicted)
比重(密度): 1.26 · 1.26
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): -3.81 · -3.81±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey: DKZPJLZXLKAMDO-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(Cl)=C(C=O)C(C)=N1
CAS データベース: 947 · 947-95-5(CAS DataBase Reference)

化学的性質

化学的特性light yellow to yellow flakes or needles

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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 · 3 件

用途有機合成原料。

使用5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde (5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde) may be employed as starting material for the following syntheses:5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde hydrazoneN1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazonepyrazole derivatives, which were pharmacologically evaluated for analgesic (tail flick) and anti-inflammatory (based on carrageenan-induced paw edema) activitiesN′-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4- yl)methylene] 2/4-substituted hydrazides

一般的な説明5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde (5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde) can be synthesized from 3-methyl-1-phenyl-1Hpyrazol-5(4H)-one under Vilsmeier-Haack reaction conditions. Knoevenagel condensation of 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde with ethylcyanoacetate at 0°C has been reported to afford ethyl-2-cyano-3-(5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-yl)propionate. It participates in the synthesis of 2-((5-phenoxy-3-methyl-1-phenyl-1H-pyrazol- 4-yl)methylene)hydrazinecarbothiomide derivatives with a potential anticonvulsant property.