1-(4-메톡시-페닐)-피롤리딘

Pyrrolidine, 1-(4-methoxyphenyl)-

HCID 143187

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 54660-04-7
표준 SMILES: COc1ccc(N2CCCC2)cc1
InChIKey: VVGHYJTYYXOIGG-UHFFFAOYSA-N
분자식: C11H15NO
평균 분자량: 177.24 g/mol
단동위원소 질량: 177.1153641

이름 및 식별자

우선 이름: Pyrrolidine, 1-(4-methoxyphenyl)-
IUPAC: 1-(4-methoxyphenyl)pyrrolidine
현지명: 1-(4-메톡시-페닐)-피롤리딘
영어명: 1-(4-Methoxy-phenyl)-pyrrolidine
분자식: C11H15NO
분자량: 177.24

이름 및 동의어

1-(4-methoxyphenyl)pyrrolidine54660-04-7Pyrrolidine, 1-(4-methoxyphenyl)-DTXSID50203120RefChem:871035DTXCID50125611958-959-41-(4-METHOXY-PHENYL)-PYRROLIDINEPyrrolidine, 1-(4-methoxyphenyl)p-methoxyphenyl pyrrolidine(4-methoxyphenyl)pyrrolidineN-(4-methoxyphenyl)pyrrolidine

이름 더 보기

1-(4-메톡시-페닐)-피롤리딘

SCHEMBL2925759SCHEMBL3608882SCHEMBL4068378CHEMBL4569084SCHEMBL16592412SCHEMBL28211061VVGHYJTYYXOIGG-UHFFFAOYSA-NECA66004

데이터베이스 식별자

CAS: 54660-04-7
PubChem CID: 143187
DTXSID: DTXSID50203120
ChEMBL: CHEMBL4569084
EC Number: 958-959-4
Nikkaji: J475.406I

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 12.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 47 °C · 47 °C
끓는 점: 112 · 112-113 °C(Press: 1 Torr)
밀도: 1.055 · 1.055±0.06 g/cm3(Predicted)
산도 계수 (pKa): 5.68 · 5.68±0.20(Predicted)
물리적 상태: solid
InChI: 1S/C11H15NO/c1-13-11-6-4-10(5-7-11)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3
InChIKey: VVGHYJTYYXOIGG-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)N2CCCC2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.