CAS 148256-82-0 4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde (HCID 59419386)

基本情報

CAS: 148256-82-0
標準SMILES: CSc1ncc(C=O)c(Cl)n1
InChIKey: VMNYMIKGYQYJHK-UHFFFAOYSA-N
分子式: C6H5ClN2OS
平均分子量: 188.64 g/mol
単同位体質量: 187.98111146

名称と識別子

優先名称: 4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC: 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
現地名: 4-クロロ-2-(メチルチオ)ピリミジン-5-カルブアルデヒド
英語名: 4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde
分子式: C6H5ClN2OS
分子量: 188.63

名称と別名

148256-82-04-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehydeDTXSID50731938RefChem:291455DTXCID40682682874-834-64-Chloro-2-(methylthio)pyrimidine-5-carbaldehyde4-CHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE5-Pyrimidinecarboxaldehyde, 4-chloro-2-(methylthio)-MFCD166579184-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

名称をさらに表示

4-クロロ-2-(メチルチオ)ピリミジン-5-カルブアルデヒド4-Chloro-2-(methylthio)-5-pyrimidinecarbaldehyde4-Chloro-2-(methylthio)-5-pyrimidinecarboxaldehyde4-chloro-2-(Methylsulfanyl)pyriMidine-5- carbaldehyde4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde ISO 9001：2015 REACH

SCHEMBL1353824VMNYMIKGYQYJHK-UHFFFAOYSA-NYFA256824-chloro-2-methylsulfanylpyrimidine-5AKOS016001967DS-2254PB19458SY022212

データベース識別子

CAS: 148256-82-0
PubChem CID: 59419386
DTXSID: DTXSID50731938
EC Number: 874-834-6

物性

構造計算による物性

XLogP: 1.5
極性表面積: 68.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 147

物理化学的性質

沸点: 315 ℃ · 315℃
比重(密度): 1.44 · 1.44
闪点: 144 ℃ · 144℃
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): -2.16 · -2.16±0.29(Predicted)
InChI: InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
InChIKey: VMNYMIKGYQYJHK-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C=O)C(Cl)=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.