CAS 134872-23-4 2-Bromo-5-(methylthio)pyridine (HCID 11658494)

基本情報

CAS: 134872-23-4
標準SMILES: CSc1ccc(Br)nc1
InChIKey: IFMCOWPTUPYFCT-UHFFFAOYSA-N
分子式: C6H6BrNS
平均分子量: 204.09 g/mol
単同位体質量: 202.94043229

名称と識別子

優先名称: 2-Bromo-5-(methylthio)pyridine
IUPAC: 2-bromo-5-methylsulfanylpyridine
現地名: 2-ブロモ-5-(メチルチオ)ピリジン
英語名: 2-bromo-5-methylthiopyridine
分子式: C6H6BrNS
分子量: 204.09

名称と別名

2-Bromo-5-(methylthio)pyridine134872-23-4DTXSID30470151RefChem:257303DTXCID804209692-bromo-5-methylthiopyridine2-bromo-5-methylsulfanylpyridineMFCD049745222-bromo-5-methylsulfanyl-pyridine2-BROMO-5-(METHYLSULFANYL)PYRIDINE2-Bromo 5-methylsulfanyl PyridineAKOS006340611

名称をさらに表示

2-ブロモ-5-(メチルチオ)ピリジン2-bromo-5-(methylthio)pyridine(SALTDATA: FREE)

MB03440CS-0150104EN300-3187766Pyridine, 2-bromo-5-(methylthio)-FT-07410155-Methylthio-2-bromopyridineSCHEMBL181102SCHEMBL29504667

データベース識別子

CAS: 134872-23-4
PubChem CID: 11658494
DTXSID: DTXSID30470151
EC Number: 110-018-1
Nikkaji: J2.329.507E

物性

構造計算による物性

XLogP: 2.4
極性表面積: 38.2 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 89.1

物理化学的性質

融点: 54 · 54-56℃
沸点: 274.6 · 274.6±25.0 °C(Predicted)
比重(密度): 1.61 · 1.61±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): 0.04 · 0.04±0.10(Predicted)
InChI: 1S/C6H6BrNS/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKey: IFMCOWPTUPYFCT-UHFFFAOYSA-N
SMILES: BrC1=CC=C(SC)C=N1

安全と法規制

GHS分類

GHS Classification · 4 件

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.