1-메틸-1H-피라졸-4-카브알데히드

1-Methyl-1H-pyrazole-4-carbaldehyde

HCID 573117CAS 25016-11-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1cc(C=O)cn1
InChIKey: MYFZXSOYJVWTBL-UHFFFAOYSA-N
분자식: C5H6N2O
평균 분자량: 110.11 g/mol
단동위원소 질량: 110.04801281

이름 및 식별자

우선 이름: 1-Methyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-methylpyrazole-4-carbaldehyde
현지명: 1-메틸-1H-피라졸-4-카브알데히드
영어명: 1-Methyl-1H-pyrazole-4-carbaldehyde
분자식: C5H6N2O
분자량: 110.11

이름 및 동의어

1-Methyl-1H-pyrazole-4-carbaldehyde25016-11-91-Methyl-1H-pyrazole-4-carboxaldehydeDTXSID00341445RefChem:433890DTXCID20292526627-692-21-methylpyrazole-4-carbaldehyde1H-pyrazole-4-carboxaldehyde, 1-methyl-MFCD004604654-formyl-1-methylpyrazole1-methylpyrazole-4-aldehyde

이름 더 보기

1-메틸-1H-피라졸-4-카브알데히드AKOS B000400AKOS PAO-0259CHEMBRDG-BB 4301129IFLAB-BB F2124-0695TIMTEC-BB SBB000002ART-CHEM-BB B000400ASINEX-REAG BAS 00468061

1-methylpyrazole-4-carboxaldehydeSTK256623Pyrazole-4-carboxaldehyde, 1-methyl-AKOS000206804PB23185SY017600M23721-methylpyr

데이터베이스 식별자

CAS: 25016-11-9
PubChem CID: 573117
DTXSID: DTXSID00341445
EC Number: 627-692-2
Nikkaji: J2.149.191H

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 34.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 94.4

물리화학적 성질

녹는점: 29 · 29-34 °C
끓는 점: 60 · 60-62°C/0.08mm
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 0.17 · 0.17±0.10(Predicted)
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow to Orange
InChI: InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
InChIKey: MYFZXSOYJVWTBL-UHFFFAOYSA-N
SMILES: N1(C)C=C(C=O)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.