4-(4-메틸피페라지노)벤즈알데히드

4-(4-Methylpiperazin-1-yl)benzaldehyde

HCID 736533CAS 27913-99-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN1CCN(c2ccc(C=O)cc2)CC1
InChIKey: PFODEVGLOVUVHS-UHFFFAOYSA-N
분자식: C12H16N2O
평균 분자량: 204.27 g/mol
단동위원소 질량: 204.12626313

이름 및 식별자

우선 이름: 4-(4-Methylpiperazin-1-yl)benzaldehyde
IUPAC: 4-(4-methylpiperazin-1-yl)benzaldehyde
현지명: 4-(4-메틸피페라지노)벤즈알데히드
영어명: 4-(4-Methylpiperazino)benzaldehyde
분자식: C12H16N2O
분자량: 204.27

이름 및 동의어

27913-99-14-(4-methylpiperazin-1-yl)benzaldehyde4-(4-Methyl-1-piperazinyl)benzaldehydeDTXSID80353061RefChem:514431DTXCID30304124675-242-94-(4-Methylpiperazino)benzaldehyde1-(4-Formylphenyl)-4-methylpiperazineMFCD004522334-(4-Methylpiperazino)benzenecarbaldehyde4-(4-Methylpiperazinyl)benzaldehyde

이름 더 보기

4-(4-메틸피페라지노)벤즈알데히드AKOS B022029AKOS BB-5498BUTTPARK 98\50-52ART-CHEM-BB B022029CHEMBRDG-BB 43029664-(4-Methylpiperazinyl)benzaldehyde>

4-(4-Methyl-piperazin-1-yl)-benzaldehydeBenzaldehyde, 4-(4-methyl-1-piperazinyl)-SMR000147087MLS000554970SCHEMBL208547SCHEMBL518966CHEMBL1580213HMS2314B04

데이터베이스 식별자

CAS: 27913-99-1
PubChem CID: 736533
DTXSID: DTXSID80353061
ChEMBL: CHEMBL1580213
EC Number: 675-242-9
Nikkaji: J1.523.296J

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 23.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 57 °C · 57 °C
끓는 점: 351.3 · 351.3±37.0 °C(Predicted)
밀도: 1.107 · 1.107±0.06 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): 7.63 · 7.63±0.42(Predicted)
색상: Light orange to Yellow to Green
InChI: InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
InChIKey: PFODEVGLOVUVHS-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(N2CCN(C)CC2)C=C1

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.