디에틸3,5-피라졸레디카르복실레이트

diethyl 1H-pyrazole-3,5-dicarboxylate

HCID 142184CAS 37687-24-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc(C(=O)OCC)[nH]n1
InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N
분자식: C9H12N2O4
평균 분자량: 212.2 g/mol
단동위원소 질량: 212.07970686

개요

structure in first source

이름 및 식별자

우선 이름: diethyl 1H-pyrazole-3,5-dicarboxylate
IUPAC: diethyl 1H-pyrazole-3,5-dicarboxylate
현지명: 디에틸3,5-피라졸레디카르복실레이트
영어명: DIETHYL 3,5-PYRAZOLEDICARBOXYLATE
분자식: C9H12N2O4
분자량: 212.2

이름 및 동의어

diethyl 1H-pyrazole-3,5-dicarboxylateRefChem:48679037687-24-4Diethyl 3,5-pyrazoledicarboxylateDIETHYL PYRAZOLE-3,5-DICARBOXYLATE3,5-diethyl 1H-pyrazole-3,5-dicarboxylate1H-pyrazole-3,5-dicarboxylic acid diethyl esterMFCD001521673,5-DiethoxycarbonylpyrazoleNSC971263,5-(Diethoxycarbonyl)-1H-pyrazoleNCIOpen2_006357

이름 더 보기

디에틸3,5-피라졸레디카르복실레이트LABOTEST-BB LT00441143Diethyl 3,5-pyrazoledicarboxylaDiethyl 3,5-PyrozoledicarboxylateDiethyl3,5-Pyrazoledicarboxylate>Diethyl1H-PYRAZOLE-3,5-DICARBOXYLATE

DTXSID001911243,5-diethoxycarbonyl-1H-pyrazolediethyl-3,5-pyrazole dicarboxylateNSC 97126AKOS015898149AC-9372BP-12427Pyrazole-3,5-dicarboxylic Acid Diethyl Ester

데이터베이스 식별자

CAS: 37687-24-4
PubChem CID: 142184
DTXSID: DTXSID00191124
EC Number: 609-467-0
Nikkaji: J479.014F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 244

물리화학적 성질

녹는점: 55 · 55-58 °C(lit.)
끓는 점: 352.03 °C · 352.03°C (rough estimate)
밀도: 1.249 · 1.249
굴절률: 1.5373 · 1.5373 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 8.08 · 8.08±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N
SMILES: N1C(C(OCC)=O)=CC(C(OCC)=O)=N1

화학적 성질

slightly yellow crystalline powder

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.