3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile

HCID 2777170CAS 77640-03-0

기본 정보

표준 SMILES: Cn1cccc1C(=O)CC#N
InChIKey: LJGLZWHJQFTJSS-UHFFFAOYSA-N
분자식: C8H8N2O
평균 분자량: 148.16 g/mol
단동위원소 질량: 148.06366288

이름 및 식별자

우선 이름: 3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
IUPAC: 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
영어명: 3-(1-METHYL-1H-PYRROL-2-YL)-3-OXOPROPANENITRILE
분자식: C8H8N2O
분자량: 148.16

이름 및 동의어

77640-03-03-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrileDTXSID50380400RefChem:273226DTXCID403314263-(1-methylpyrrol-2-yl)-3-oxopropanenitrile2-Cyanoacetyl-N-methylpyrroleMFCD015699843-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropionitrile2-cyanoacetyl-1-methylpyrroleSCHEMBL922975LJGLZWHJQFTJSS-UHFFFAOYSA-N

이름 더 보기

2-(CYANOACETYL)-1-METHYLPYRROLE2-(Cyanoacetyl)-1-methyl-1H-pyrrole1-Methyl-β-oxo-1H-pyrrole-2-propanenitrile1H-Pyrrole-2-propanenitrile, 1-methyl-β-oxo-

SBB086582AKOS001288267SB622461-methyl-beta-oxo-2-pyrrolpropionitriles101671-methyl-beta-oxo-2-pyrrolepropionitrileDB-075358CS-0206872

데이터베이스 식별자

CAS: 77640-03-0
PubChem CID: 2777170
DTXSID: DTXSID50380400
EC Number: 997-082-1
Nikkaji: J2.111.498G

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 110 °C · 110°C
끓는 점: 319.7 · 319.7±22.0 °C(Predicted)
밀도: 1.08 · 1.08±0.1 g/cm3(Predicted)
저장 조건: Store at Room Tem.
물리적 상태: 고체
산도 계수 (pKa): 8.63 · 8.63±0.10(Predicted)

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.