3-Bromo-5-(methylsulfonyl)pyridine

HCID 22391981

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기본 정보

CAS: 445491-71-4
표준 SMILES: CS(=O)(=O)c1cncc(Br)c1
InChIKey: CNAIMMQZMLBREW-UHFFFAOYSA-N
분자식: C6H6BrNO2S
평균 분자량: 236.09 g/mol
단동위원소 질량: 234.93026

이름 및 식별자

우선 이름: 3-Bromo-5-(methylsulfonyl)pyridine
IUPAC: 3-bromo-5-methylsulfonylpyridine
영어명: 3-Bromo-5-(methylsulphonyl)pyridine
분자식: C6H6BrNO2S
분자량: 236.09

이름 및 동의어

3-Bromo-5-(methylsulfonyl)pyridineRefChem:498812689-892-6445491-71-43-bromo-5-methanesulfonylpyridine3-Bromo-5-methylsulfonylpyridine3-Bromo-5-(methylsulphonyl)pyridineMFCD098010575-BROMO-3-METHYLSULFONYLPYRIDINE3-Bromo-5(methylsulfonyl)pyridineSCHEMBL853773SCHEMBL20554185

이름 더 보기

3-Bromo-5-(methylsulfonyl)5-Bromopyridin-3-yl methyl sulphonePyridine, 3-bromo-5-(methylsulfonyl)-3-Bromo-5-(methylsulphonyl)pyridine98%3-Bromo-5-(methylsulphonyl)pyridine 98%3-Bromo-5-(methylsulphonyl)pyridine 98%

SCHEMBL20554194DTXSID20625390CNAIMMQZMLBREW-UHFFFAOYSA-N3-bromo-5-methanesulfonyl-pyridineVSA491713-bromo-5-(methanesulfonyl)pyridineAKOS005258372MB07697

데이터베이스 식별자

CAS: 445491-71-4
PubChem CID: 22391981
DTXSID: DTXSID20625390
EC Number: 689-892-6

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 221

물리화학적 성질

끓는 점: 381.6 · 381.6±42.0 °C(Predicted)
밀도: 1.678 · 1.678±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): -0.67 · -0.67±0.20(Predicted)
물리적 상태: 고체
색상: 오프 화이트
InChI: InChI=1S/C6H6BrNO2S/c1-11(9,10)6-2-5(7)3-8-4-6/h2-4H,1H3
InChIKey: CNAIMMQZMLBREW-UHFFFAOYSA-N
SMILES: C1=NC=C(S(C)(=O)=O)C=C1Br

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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.