메틸-4-니트로-1-메틸피롤-2-카르복실레이트

Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

HCID 2759930

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 13138-76-6
표준 SMILES: COC(=O)c1cc([N+](=O)[O-])cn1C
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
분자식: C7H8N2O4
평균 분자량: 184.15 g/mol
단동위원소 질량: 184.04840674

이름 및 식별자

우선 이름: Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
IUPAC: methyl 1-methyl-4-nitropyrrole-2-carboxylate
현지명: 메틸-4-니트로-1-메틸피롤-2-카르복실레이트
영어명: Methyl-4-nitro-1-methyl pyrrole-2-carboxylate
분자식: C7H8N2O4
분자량: 184.15

이름 및 동의어

13138-76-6methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylateDTXSID00374970RefChem:353373DTXCID50326000674-124-4methyl 1-methyl-4-nitropyrrole-2-carboxylate1-methyl-4-nitropyrrole-2-carboxylic acid methyl estermethyl-4-nitro-1-methyl pyrrole-2-carboxylateMFCD037891121H-PYRROLE-2-CARBOXYLIC ACID, 1-METHYL-4-NITRO-, METHYL ESTER1-methyl-4-nitro-1h-pyrrole-2-carboxylic acid methyl ester

이름 더 보기

메틸-4-니트로-1-메틸피롤-2-카르복실레이트Methyl 1-methyl-4-nitro-pyrrole-2-carboxylate

Methyl 1-methyl-4-nitro-pyrrole-2-carboxylate, AldrichCPRAMY36485Methyl1-methyl-4-nitro-1H-pyrrole-2-carboxylateSCHEMBL2388875Methyl 4-Nitro-1-methyl pyrroSEOKAHOXOYKYKS-UHFFFAOYSA-NALBB-014670AKOS005174790

데이터베이스 식별자

CAS: 13138-76-6
PubChem CID: 2759930
DTXSID: DTXSID00374970
EC Number: 674-124-4
Nikkaji: J1.264.875H

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 77.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 113 °C · 113 °C
끓는 점: 305.2 · 305.2±22.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -12.72 · -12.72±0.70(Predicted)
물리적 상태: solid
InChI: InChI=1S/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
SMILES: N1(C)C=C([N+]([O-])=O)C=C1C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.