2-クロロ-5-(メチルチオ)ピリミジン

2-Chloro-5-(methylthio)pyrimidine

HCID 21979532

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 115581-36-7
標準SMILES: CSc1cnc(Cl)nc1
InChIKey: UGWJTFHCCZHCDI-UHFFFAOYSA-N
分子式: C5H5ClN2S
平均分子量: 160.63 g/mol
単同位体質量: 159.986197

名称と識別子

優先名称: 2-Chloro-5-(methylthio)pyrimidine
IUPAC: 2-chloro-5-methylsulfanylpyrimidine
現地名: 2-クロロ-5-(メチルチオ)ピリミジン
英語名: 2-chloro-5-(Methylthio)pyriMidine
分子式: C5H5ClN2S
分子量: 160.62

名称と別名

2-chloro-5-(methylthio)pyrimidine115581-36-7RefChem:469230889-029-5Pyrimidine, 2-chloro-5-(methylthio)-2-chloro-5-methylsulfanylpyrimidine2-chloro-5-methylsulfanyl-pyrimidineMFCD220449442-chloro-5-methylthiopyrimidine2-chloro-5-(methylsulfanyl)pyrimidineSCHEMBL2148442SCHEMBL2697579

名称をさらに表示

2-クロロ-5-(メチルチオ)ピリミジン2-chloro-5-((methylthio)methyl)pyrimidine

UGWJTFHCCZHCDI-UHFFFAOYSA-N5-methylsulfanyl-2-chloropyrimidineQEA58136AKOS022187831DS-8793SB55492DA-26504SY162503

データベース識別子

CAS: 115581-36-7
PubChem CID: 21979532
EC Number: 889-029-5

物性

構造計算による物性

XLogP: 1.7
極性表面積: 51.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 83

物理化学的性質

沸点: 308.3 · 308.3±15.0 °C(Predicted)
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -1.78 · -1.78±0.22(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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.