CAS 218780-53-1 1-(Methylsulphonyl)piperidin-4-one (HCID 12072029)

기본 정보

CAS: 218780-53-1
표준 SMILES: CS(=O)(=O)N1CCC(=O)CC1
InChIKey: RTBFRGCFXZNCOE-UHFFFAOYSA-N
분자식: C6H11NO3S
평균 분자량: 177.22 g/mol
단동위원소 질량: 177.04596421

이름 및 식별자

우선 이름: 1-(Methylsulphonyl)piperidin-4-one
IUPAC: 1-methylsulfonylpiperidin-4-one
현지명: 1-N-(메틸술포닐)-4-피페리디논
영어명: 1-N-(Methylsulfonyl)-4-piperidinone
분자식: C6H11NO3S
분자량: 177.22

이름 및 동의어

1-(Methylsulphonyl)piperidin-4-oneRefChem:428020640-927-3218780-53-11-N-(Methylsulfonyl)-4-piperidinone1-(methylsulfonyl)piperidin-4-one1-methylsulfonylpiperidin-4-one1-(methylsulfonyl)-4-Piperidinone1-methanesulfonylpiperidin-4-oneMFCD080619351-Methylsulfonyl-4-piperidone1-Methanesulfonyl-piperidin-4-one

이름 더 보기

1-N-(메틸술포닐)-4-피페리디논1-(Methylsulphonyl)-4-piperidinone1-(Methylsulphonyl)-4-oxopiperidine

4-Piperidinone, 1-(methylsulfonyl)-1-methanesulfonyl-4-piperidoneSCHEMBL171589N-Methanesulfonylpiperidin-4-one1-methanesulfonyl-4-piperidinoneDTXSID70476995RTBFRGCFXZNCOE-UHFFFAOYSA-NN-(methylsulfonyl)piperidin-4-one

데이터베이스 식별자

CAS: 218780-53-1
PubChem CID: 12072029
DTXSID: DTXSID70476995
EC Number: 640-927-3
Nikkaji: J2.840.084E

물성

구조 계산 물성

XLogP: -1
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 102 · 102-103 °C
끓는 점: 320.4 · 320.4±52.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 크리스탈
산도 계수 (pKa): -6.09 · -6.09±0.20(Predicted)
색상: 무색

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)

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.