2-メチル-4,6-ジクロロ-5-ニトロピリミジン

4,6-Dichloro-2-methyl-5-nitropyrimidine

HCID 83192CAS 13162-43-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChIKey: OPXGPTXSLFZVCA-UHFFFAOYSA-N
分子式: C5H3Cl2N3O2
平均分子量: 208 g/mol
単同位体質量: 206.9602317

名称と識別子

優先名称: 4,6-Dichloro-2-methyl-5-nitropyrimidine
IUPAC: 4,6-dichloro-2-methyl-5-nitropyrimidine
現地名: 2-メチル-4,6-ジクロロ-5-ニトロピリミジン
英語名: 4,6-Dichloro-2-methyl-5-nitropyrimidine
分子式: C5H3Cl2N3O2
分子量: 208

名称と別名

4,6-Dichloro-2-methyl-5-nitropyrimidinePyrimidine, 4,6-dichloro-2-methyl-5-nitro-EINECS 236-105-5DTXSID4065367RefChem:96622DTXCID1034056236-105-5OPXGPTXSLFZVCA-UHFFFAOYSA-N13162-43-1MFCD000605274,6-Dichloro-2-methyl-5-nitro-pyrimidine2-methyl-4,6-dichloro-5-nitropyrimidine

名称をさらに表示

2-メチル-4,6-ジクロロ-5-ニトロピリミジン4,6-ジクロロ-2-メチル-5-ニトロピリミジン2-Methyl-5-nitro-4,6-dichloro-pyriMidine4,6-Dichloro-2-methyl-5-nitropyrimidine ISO 9001：2015 REACH4,6-Dichloro-2-methyl-5-nitropyrimidine4,6-Dichloro-2-methyl-5-nitropyrimidinev

SCHEMBL1123974AKOS002662681CS-W000839GS-5777SB60475AC-23042SY0213802-methyl-4,6-dichloro-5-nitro-pyrimidine

データベース識別子

CAS: 13162-43-1
PubChem CID: 83192
DTXSID: DTXSID4065367
EC Number: 236-105-5
Nikkaji: J317.843I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 71.6 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: 0
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

沸点: 310.4 · 310.4±37.0 °C(Predicted)
比重(密度): 1.626 · 1.626±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -7.02 · -7.02±0.39(Predicted)
InChI: InChI=1S/C5H3Cl2N3O2/c1-2-8-4(6)3(10(11)12)5(7)9-2/h1H3
InChIKey: OPXGPTXSLFZVCA-UHFFFAOYSA-N
SMILES: C1(C)=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1
EPAの化学物質情報: 4 · Pyrimidine, 4,6-dichloro-2-methyl-5-nitro- (13162-43-1)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationPyrimidine, 4,6-dichloro-2-methyl-5-nitro-: INACTIVE

上流・下流製品情報

上流原料

4,6-ジヒドロキシ-2-メチルピリミジン塩化ナトリウム塩化ホスホリルジエチルアミンジエチルエーテル (無水)硝酸硫酸マグネシウム (無水)2-Methyl-5-nitro-pyrimidine-4,6-diol

下流製品

4,6-Pyrimidinediamine, 2-methyl-5-nitro-

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