4-(Pyridin-3-yl)benzaldehyde

HCID 3693046CAS 127406-55-7

기본 정보

표준 SMILES: O=Cc1ccc(-c2cccnc2)cc1
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
분자식: C12H9NO
평균 분자량: 183.21 g/mol
단동위원소 질량: 183.06841391

이름 및 식별자

우선 이름: 4-(Pyridin-3-yl)benzaldehyde
IUPAC: 4-pyridin-3-ylbenzaldehyde
영어명: 4-(Pyridin-3-yl)benzaldehyde
분자식: C12H9NO
분자량: 183.21

이름 및 동의어

4-(Pyridin-3-yl)benzaldehyde127406-55-7DTXSID70395132RefChem:289409DTXCID30345991625-177-74-Pyridin-3-yl-benzaldehyde4-(3-Pyridyl)benzaldehyde4-(3-Pyridinyl)benzaldehydeBenzaldehyde, 4-(3-pyridinyl)-4-pyridin-3-ylbenzaldehydeMFCD01631910

이름 더 보기

AKOS BAR-0413SALOR-INT L300101-1EA4-(2-Methoxypyridin-3-yl)benzal4-(Pyridin-3-yl)benzaldehyde97%

3-(4-Formylphenyl)pyridineAKOS004114060CS-W019958PS-3597EN300-7455844-pyrid-3-ylbenzaldehydeSCHEMBL6172orb3029564

데이터베이스 식별자

CAS: 127406-55-7
PubChem CID: 3693046
DTXSID: DTXSID70395132
EC Number: 625-177-7
Nikkaji: J2.025.330D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 30 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 52 · 52-57 °C
끓는 점: 350.6 · 350.6±25.0 °C(Predicted)
밀도: 1.147 · 1.147±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.47 · 4.47±0.10(Predicted)
색상: 흰색에서 노란색, 주황색으로
InChI: 1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)-c2cccnc2

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 (97.8%): 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 45 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.