4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile

HCID 4201620

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部分構造検索類似構造を探す

基本情報

CAS: 33097-13-1
標準SMILES: CSc1nc(Cl)c(C#N)c(Cl)n1
InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N
分子式: C6H3Cl2N3S
平均分子量: 220.08 g/mol
単同位体質量: 218.94247346

名称と識別子

優先名称: 4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
IUPAC: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
英語名: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile
分子式: C6H3Cl2N3S
分子量: 220.08

名称と別名

4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrileRefChem:507971694-520-033097-13-14,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile5-Cyano-4,6-dichloro-2-(methylthio)pyrimidineMFCD004744904,6-dichloro-2-methylthiopyrimidine-5-carbonitrile4,6-Dichloro-2-(methylthio)-pyrimidine-5-carbonitrileAKOS0079309054,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile, 97%

名称をさらに表示

2-(Methylthio)-4,6-dichloro-5-cyanopyrimidine,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE4,6-Dichloro-2-(methylthio)-5-pyrimidinecarbonitrile4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE ISO 9001：2015 REACH

BCP112894,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbonitrile5-Pyrimidinecarbonitrile, 4,6-dichloro-2-(methylthio)-SCHEMBL2132489DTXSID80400786GLOOTGZVAHKTJS-UHFFFAOYSA-NSBB055916STL553875

データベース識別子

CAS: 33097-13-1
PubChem CID: 4201620
DTXSID: DTXSID80400786
EC Number: 694-520-0
Nikkaji: J2.771.329G

物性

構造計算による物性

XLogP: 2.7
極性表面積: 74.9 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: 1
重原子数: 12
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 103 · 103-105°C
沸点: 367.3 · 367.3±37.0 °C(Predicted)
比重(密度): 1.58 · 1.58±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム、酢酸エチル
外見: 個体
酸解離定数(Pka): -7.56 · -7.56±0.39(Predicted)
色: ライトイエロー
InChI: InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C(C#N)C(Cl)=N1

化学的性質

化学的特性Light Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95%)

安全データ

wgk: 3
ridadr: 2923
hs_code: 2933599590
risk_code: 25-34
hazard_code: T,C
safety_code: 26-36/37/39-45
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects