4-니트로피롤-2-카르복실산에틸에스테르

Ethyl 4-Nitropyrrole-2-carboxylate

HCID 242169CAS 5930-92-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIKey: PEORWHVRWXGKMS-UHFFFAOYSA-N
분자식: C7H8N2O4
평균 분자량: 184.15 g/mol
단동위원소 질량: 184.04840674

이름 및 식별자

우선 이름: Ethyl 4-Nitropyrrole-2-carboxylate
IUPAC: ethyl 4-nitro-1H-pyrrole-2-carboxylate
현지명: 4-니트로피롤-2-카르복실산에틸에스테르
영어명: 4-Nitropyrrole-2-carboxylic acid ethyl ester
분자식: C7H8N2O4
분자량: 184.15

이름 및 동의어

Ethyl 4-Nitropyrrole-2-carboxylateRefChem:595481678-284-6Ethyl 4-nitro-1H-pyrrole-2-carboxylate5930-92-74-Nitropyrrole-2-carboxylic Acid Ethyl EsterMFCD00059927NSC503574-nitro-1H-pyrrole-2-carboxylic acid ethyl ester1H-Pyrrole-2-carboxylic acid, 4-nitro-, ethyl ester4-Nitropyrrol-2-carboxylic acid ethyl esterDTXSID20287331

이름 더 보기

4-니트로피롤-2-카르복실산에틸에스테르NSC 50357Ethyl4-Nitropyrrole-2-carboxylate>Nitropyrrolecarboxylicacidethylester

ethyl 4-nitro-2-pyrrolecarboxylateNSC-50357DS-10795SY006875Ethyl4-nitro-1H-pyrrole-2-carboxylateFT-0647205A832257SCHEMBL1299290

데이터베이스 식별자

CAS: 5930-92-7
PubChem CID: 242169
DTXSID: DTXSID20287331
EC Number: 678-284-6
Nikkaji: J208.803G

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 87.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 213

물리화학적 성질

녹는점: 174 °C · 174°C
끓는 점: 347.7 · 347.7±22.0 °C(Predicted)
밀도: 1.374 · 1.374
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 12.21 · 12.21±0.50(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C7H8N2O4/c1-2-13-7(10)6-3-5(4-8-6)9(11)12/h3-4,8H,2H2,1H3
InChIKey: PEORWHVRWXGKMS-UHFFFAOYSA-N
SMILES: N1C=C([N+]([O-])=O)C=C1C(OCC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H228 (50%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P264+P265, P280, P305+P354+P338, P317, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.