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

개요

structure in first source

이름 및 식별자

우선 이름: 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde
영어명: 5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
분자식: C11H9ClN2O
분자량: 220.65

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 231

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 145 · 145-148 °C (lit.)
끓는 점: 356.1 · 356.1±37.0 °C(Predicted)
밀도: 1.26 · 1.26
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): -3.81 · -3.81±0.10(Predicted)
색상: 흰색에서 밝은 노란색
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

화학적 성질

light yellow to yellow flakes or needles

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-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

일반 설명5-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.