3-아세틸-1-메틸피롤

3-Acetyl-1-methylpyrrole

HCID 523057

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 932-62-7
표준 SMILES: CC(=O)c1ccn(C)c1
InChIKey: SZYIVZGXCXFXDN-UHFFFAOYSA-N
분자식: C7H9NO
평균 분자량: 123.15 g/mol
단동위원소 질량: 123.06841391

개요

3-Acetyl-1-methylpyrrole has been reported in Nicotiana tabacum with data available.

이름 및 식별자

우선 이름: 3-Acetyl-1-methylpyrrole
IUPAC: 1-(1-methylpyrrol-3-yl)ethanone
현지명: 3-아세틸-1-메틸피롤
영어명: 3-ACETYL-1-METHYLPYRROLE
분자식: C7H9NO
분자량: 123.15

이름 및 동의어

3-Acetyl-1-methylpyrrole1-(1-methylpyrrol-3-yl)ethanoneDTXSID00335147RefChem:419840DTXCID50286236932-62-71-(1-Methyl-1H-pyrrol-3-yl)ethanone1-(1-methyl-1H-pyrrol-3-yl)ethan-1-oneMFCD000115631-(1-methyl-1H-pyrrol-3-yl)-ethanone3-acetyl-1-methyl-1H-pyrroleEthanone, 1-(1-methyl-1H-pyrrol-3-yl)-

이름 더 보기

3-아세틸-1-메틸피롤Acetylmethylpyrrole1-methyl-3-acetyl pyrrole1-Methyl-3-acetyl-1H-pyrrole3-Acetyl-1-methylpyrrole 99%3-ACETYL-1-METHYLPYRROLE 98+%1-(1-methyl-pyrrol-3-yl)-ethanoneMETHYL 1-METHYL-3-PYRROLYL KETONE

3-acetyl-N-methylpyrrole1-methyl-3-acetylpyrroleSCHEMBL334557SZYIVZGXCXFXDN-UHFFFAOYSA-3-Acetyl-1-methylpyrrole, 99%AKOS000343555FA62800SB62203

데이터베이스 식별자

CAS: 932-62-7
PubChem CID: 523057
DTXSID: DTXSID00335147
EC Number: 627-516-4
Nikkaji: J62.962F

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 22 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 122

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 148 · 148-150 °C15 mm Hg(lit.)
밀도: 1.038 g/mL · 1.038 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.538(lit.)
인화점: 230 °F · >230 °F
산도 계수 (pKa): -5.84 · -5.84±0.70(Predicted)
물리적 상태: liquid
Specific Gravity: 1.061 · 1.061.038
InChI: 1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
InChIKey: SZYIVZGXCXFXDN-UHFFFAOYSA-N
SMILES: CC(=O)c1ccn(C)c1
LogP: 0.968 · 0.968 (est)

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