4-안티피린카르복스알데히드

2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde

HCID 70371

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 950-81-2
표준 SMILES: Cc1c(C=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N
분자식: C12H12N2O2
평균 분자량: 216.24 g/mol
단동위원소 질량: 216.08987762

개요

4-Formyl-antipyrine is a member of pyrazoles and a ring assembly.

이름 및 식별자

우선 이름: 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
현지명: 4-안티피린카르복스알데히드
영어명: 4-ANTIPYRINECARBOXALDEHYDE
분자식: C12H12N2O2
분자량: 216.24

이름 및 동의어

950-81-24-Formylantipyrine4-Formyl-antipyrineEINECS 213-452-0NSC 604082,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehydeDTXSID10241720RefChem:442191DTXCID40164211213-452-01,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde4-Antipyrinecarboxaldehyde

이름 더 보기

4-안티피린카르복스알데히드2,3-DiMethyl-4-forMyl-1-phenyl-5-pyrazoloneFebranineAntipyrinaldehydTIMTEC-BB SBB000559Antipyrine, 4-formyl-LABOTEST-BB LT000803921H-Pyrazole-4-carboxaldeSialyllactose Impurity 5

Antipyraldehyde1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehydeMFCD000031444-Formyl Antipyrine1H-Pyrazole-4-carboxaldehyde, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-NSC-60408AKOS001482867

데이터베이스 식별자

CAS: 950-81-2
PubChem CID: 70371
DTXSID: DTXSID10241720
ChEMBL: CHEMBL1705468
ChEBI: CHEBI:177038
UNII: Y9E78M8HLW
EC Number: 213-452-0
Nikkaji: J298.557H

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 40.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 343

물리화학적 성질

녹는점: 162 · 162-165 °C (lit.)
끓는 점: 334.8 · 334.8±52.0 °C(Predicted)
밀도: 1.292 · 1.292±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): -1.39 · -1.39±0.60(Predicted)
물리적 상태: 결정성 분말
색상: 오프 화이트
화장품 원료 기능: 머리 염색
InChI: 1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N
SMILES: [H]C(=O)C1=C(C)N(C)N(c2ccccc2)C1=O

화학적 성질

Pale Yellow 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.