1-페닐-1H-피라졸-4-카발데하이드

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

HCID 952089CAS 54605-72-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1cnn(-c2ccccc2)c1
InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N
분자식: C10H8N2O
평균 분자량: 172.18 g/mol
단동위원소 질량: 172.06366288

이름 및 식별자

우선 이름: 1-Phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-phenylpyrazole-4-carbaldehyde
현지명: 1-페닐-1H-피라졸-4-카발데하이드
영어명: 1-Phenyl-1H-pyrazole-4-carbaldehyde
분자식: C10H8N2O
분자량: 172.18

이름 및 동의어

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

이름 더 보기

1-페닐-1H-피라졸-4-카발데하이드AKOS 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 178

물리화학적 성질

녹는점: 84 · 84-88 °C
끓는 점: 312.7 · 312.7±15.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 톨루엔에 용해됨
산도 계수 (pKa): -2.57 · -2.57±0.10(Predicted)
물리적 상태: 고체
색상: 옅은 노랑
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

화학적 성질

White crystal

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-37/39-36/37-3/7
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-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.