Methyl 1-methylpyrrol-2-acetate

HCID 103992CAS 51856-79-2

기본 정보

표준 SMILES: COC(=O)Cc1cccn1C
InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N
분자식: C8H11NO2
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.07897859

이름 및 식별자

우선 이름: Methyl 1-methylpyrrol-2-acetate
IUPAC: methyl 2-(1-methylpyrrol-2-yl)acetate
영어명: Methyl 1-methyl-2-pyrroleacetate
분자식: C8H11NO2
분자량: 153.18

이름 및 동의어

51856-79-21H-Pyrrole-2-acetic acid, 1-methyl-, methyl esterMethyl 1-methylpyrrol-2-acetateEINECS 257-478-0DTXSID10199818RefChem:812762DTXCID70122309257-478-0Methyl 1-methyl-2-pyrroleacetatemethyl 2-(1-methyl-1H-pyrrol-2-yl)acetate1-Methylpyrrole-2-acetic Acid Methyl EsterMethyl 1-methylpyrrole-2-acetate

이름 더 보기

LABOTEST-BB LT00455212N-methyl-2-pyrrole-acetateMETHYL,1-METHYL PYRROLEACETATEMethyl N-methyl-2-pyrroleacetateMethyl 1-methylpyrrol-2-ylacetate

methyl 2-(1-methylpyrrol-2-yl)acetateMethyl 1-methyl-1H-pyrrole-2-acetateMFCD00009752Methyl (1-methyl-1H-pyrrol-2-yl)acetateN-Methylpyrrole-2-acetic acid methyl esterBRD-K54833908-001-01-5Methyl1-methyl-2-pyrroleacetateAMY38129

데이터베이스 식별자

CAS: 51856-79-2
PubChem CID: 103992
DTXSID: DTXSID10199818
UNII: 8XGZ47K7K6
EC Number: 257-478-0
Nikkaji: J149.486D

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 31.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

끓는 점: 80 · 80-85 °C2 mm Hg(lit.)
밀도: 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.501(lit.)
인화점: 224 °F · 224 °F
저장 조건: 2 · 2-8°C
용해도: 8.3 g/L · 8.3g/L(20°C)
산도 계수 (pKa): -3.42 · -3.42±0.70(Predicted)
물리적 상태: 투명한 액체
색상: 밝은 노란색에서 갈색까지
수용성: 8.3 g/L · 8.3g/L(20℃)
InChI: InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N
SMILES: N1(C)C=CC=C1CC(OC)=O
LogP: 0.886 · 0.886 (est)
NIST: 1 H-Pyrrole-2-acetic · 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester(51856-79-2)

화학적 성질

CLEAR ORANGE TO SLIGHTLY BROWN LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.5% (2 of 44) of reports.

Warning

H315 (95.5%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.