1-벤질-4-피페리돈

1-Benzyl-4-piperidone

HCID 19220CAS 3612-20-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCN(Cc2ccccc2)CC1
InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N
분자식: C12H15NO
평균 분자량: 189.25 g/mol
단동위원소 질량: 189.1153641

개요

structure in first source

이름 및 식별자

우선 이름: 1-Benzyl-4-piperidone
IUPAC: 1-benzylpiperidin-4-one
현지명: 1-벤질-4-피페리돈
영어명: 1-Benzyl-4-piperidone
분자식: C12H15NO
분자량: 189.25

이름 및 동의어

N-Benzyl-4-piperidone3612-20-21-Benzyl-4-piperidone4-Piperidinone, 1-(phenylmethyl)-NSC-77933399249PH5BDTXSID30189695RefChem:829180DTXCID90112186222-782-41-benzylpiperidin-4-one1-Benzyl-4-oxopiperidine

이름 더 보기

1-벤질-4-피페리돈N-벤질-4-피페리돈-4-piperidoneBenzyl piperidoneNSC 77933N-BENZYLPIPERIDONEBENZYLPIPERIDONE-4

1-Benzyl-4-piperidinoneN-Benzyl-4-piperidinone1-Benzylpiperidone4-Piperidone, 1-benzyl-MFCD00006192N-Benzylpiperidin-4-one1-benzyl-piperidin-4-oneN-Benzylpiperidinone

데이터베이스 식별자

CAS: 3612-20-2
PubChem CID: 19220
DTXSID: DTXSID30189695
ChEMBL: CHEMBL491630
UNII: 399249PH5B
EC Number: 222-782-4
Nikkaji: J58.016C

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 186

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow liquid; [Alfa Aesar MSDS]

물리화학적 성질

끓는 점: 134 °C7 · 134 °C7 mm Hg(lit.)
밀도: 1.021 g/mL · 1.021 g/mL at 25 °C(lit.)
증기압: 0.079 · 0.079-0.15Pa at 20-25℃
굴절률: 20 · n20/D 1.541(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
용해도: 12 g/L · 12g/L
물리적 상태: 기름진 액체
산도 계수 (pKa): 7.07 · 7.07±0.20(Predicted)
Specific Gravity: 1.021 · 1.021
색상: 무색투명~연노랑
수용성: 12 g/L · 12g/L(20℃)
BRN: 128556 · 128556
InChI: 1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N
SMILES: O=C1CCN(CC1)Cc2ccccc2
LogP: 2.1 at · 2.1 at 20℃ and pH9
NIST: 4 · 4-Piperidinone, 1-(phenylmethyl)-(3612-20-2)

화학적 성질

Clear colorless to straw coloured oily liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.

Warning

H302 (46.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 4-Piperidinone, 1-(phenylmethyl)-

Status: Active Update: 07-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22538

4-Piperidinone, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Not a skin or eye irritant in rabbits; May cause skin sensitization; Harmful by ingestion; [Alfa Aesar MSDS] Search for (3612-20-2[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results; [PubMed] See 1-Methyl-4-piperidone.

Hazard Classes and CategoriesAcute Tox. 4 (46.4%)

독성 정보

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

안전 데이터

wgk: 3
HS 번호: 29333999
risk_code: 36/37/38-43-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도A substituted piperidine as pesticide

상·하류 제품 정보

상류 원료

벤질아민 메틸 프로피오네이트 4-피퍼리돈 모노하이드레이트 하이드로클로라이드

하류 제품

N-Boc-2-피페리돈 4,5,6,7-Tetrahydro-2-methylfuro[3,2-c]pyridine 1-BOC-4-HYDROXY-4-(하이드록시메틸)-피페리딘 4-(3-트리푸오로메틸)페닐-4-피페리디놀 1-BENZYL-4-HYDROXY-4-(3-TRIFLUOROTOLYL)피페리디놀 1-Benzyl-4-hydroxypiperidine (1-BENZYLPIPERIDIN-4-YLIDENE)아세트산에틸에스테르 1H-아제핀-4-카르복실산,헥사히드로-,메틸에스테르,(4S)-(9CI)4-(1-피롤리디닐)피페리딘 1H-아제핀-4-카르복실산,헥사하이드로-,메틸에스테르,(4R)-(9CI)2-옥사-8-아자스피로[4.5]데칸 메틸1-벤질-4-히드록시피페리딘-4-카르복실레이트

연결된 노트

불러오는 중…