4-(1H-이미다졸-1-일)벤즈알데히드

4-(1H-imidazol-1-yl)benzaldehyde

HCID 736530

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 10040-98-9
표준 SMILES: O=Cc1ccc(-n2ccnc2)cc1
InChIKey: DCICUQFMCRPKHZ-UHFFFAOYSA-N
분자식: C10H8N2O
평균 분자량: 172.18 g/mol
단동위원소 질량: 172.06366288

이름 및 식별자

우선 이름: 4-(1H-imidazol-1-yl)benzaldehyde
IUPAC: 4-imidazol-1-ylbenzaldehyde
현지명: 4-(1H-이미다졸-1-일)벤즈알데히드
영어명: 4-(1H-Imidazol-1-yl)benzaldehyde
분자식: C10H8N2O
분자량: 172.18

이름 및 동의어

4-(1H-Imidazol-1-yl)benzaldehyde10040-98-9DTXSID50353058RefChem:510495DTXCID50304121628-551-84-Imidazol-1-yl-benzaldehyde4-(1-imidazolyl)benzaldehyde4-imidazol-1-ylbenzaldehydeBenzaldehyde, 4-(1H-imidazol-1-yl)-MFCD002099771-(4-Formylphenyl)-1H-imidazole

이름 더 보기

4-(1H-이미다졸-1-일)벤즈알데히드4-imidazolylbenzaldehydeBUTTPARK 43\57-134-IMIDAZOL-1-YL-BENZA1-(Formylphenyl)imidazole1-(4'-FORMYLPHENYL) IMIDAZOLE4-(1-Imidazolyl)benzaldehyde>4-(1H-IMIDAZOL-1-YL)BENZALDEHYDE

4-(1H-Imidazol-1-yl)benzenecarbaldehyde4-lmidazol-1-yl-benzaldehyde1-(4-formylphenyl)imidazole4-(IMIDAZOL-1-YL)BENZALDEHYDE4-(1h-imidazol-1-yl)-benzaldehydeSCHEMBL209879SCHEMBL23237764-(imidazole-1-yl)benzaldehyde

데이터베이스 식별자

CAS: 10040-98-9
PubChem CID: 736530
DTXSID: DTXSID50353058
ChEMBL: CHEMBL5082890
EC Number: 628-551-8
Nikkaji: J1.523.303F

물성

구조 계산 물성

XLogP: 1.1
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: 176

물리화학적 성질

녹는점: 153 · 153-155 °C(lit.)
끓는 점: 351.1 · 351.1±25.0 °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: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 5.07 · 5.07±0.10(Predicted)
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
InChIKey: DCICUQFMCRPKHZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(N2C=NC=C2)C=C1

화학적 성질

White to light brown solid

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: 29332900
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 · 1건

용도4-(1H-Imidazol-1-yl)benzaldehyde could be used to synthesis (E)-3-[4-(1H-imidazol-1-yl)phenyl]-1-(4-methylphenyl)prop-2-en-1-one with 4′-methylacetophenone through Claisen–Schmidt condensation. This novel compound is suitable for anti-aspergillus activity study[1].