2,4,6-トリクロロ-5-ニトロピリミジン

2,4,6-Trichloro-5-nitropyrimidine

HCID 4297843CAS 4359-87-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1c(Cl)nc(Cl)nc1Cl
InChIKey: QGFWFWSBFMRDNP-UHFFFAOYSA-N
分子式: C4Cl3N3O2
平均分子量: 228.42 g/mol
単同位体質量: 226.905609

名称と識別子

優先名称: 2,4,6-Trichloro-5-nitropyrimidine
IUPAC: 2,4,6-trichloro-5-nitropyrimidine
現地名: 2,4,6-トリクロロ-5-ニトロピリミジン
英語名: 2,4,6-Trichloro-5-nitropyrimidine
分子式: C4Cl3N3O2
分子量: 228.42

名称と別名

2,4,6-trichloro-5-nitropyrimidine4359-87-9DTXSID30401687RefChem:1059625DTXCID103525422,4,6-trichloro-5-nitro-pyrimidineC4Cl3N3O2MFCD00091516PYRIMIDINE, 2,4,6-TRICHLORO-5-NITRO-5-NITRO-2,4,6-TRICHLOROPYRIMIDINESCHEMBL6285502,4,6-trichloronitropyrimidine

名称をさらに表示

2,4,6-トリクロロ-5-ニトロピリミジン2,4,6-TRICHLORO-5-NITROPYRIMDINE2,4,6-Trichloro-5-nitropyrimidine ,90%2,4,6-trichloro-5-nitro-pyriMidine 85+%2,4,6-Trichloro-5-nitro-pyrimidine, 95+%2,4,6-Trichloro-5-nitropyrimidine, tech.2,4,6-Trichloro-5-nitropyrimidine≥ 97% (HPLC)

QGFWFWSBFMRDNP-UHFFFAOYSA-N2,4,6-trichloro-5-nitro pyrimidineAKOS000279197AB03282CS-W002360GS-6099FT154562SY012518

データベース識別子

CAS: 4359-87-9
PubChem CID: 4297843
DTXSID: DTXSID30401687
EC Number: 809-386-2

物性

構造計算による物性

XLogP: 2.9
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: 175

物理化学的性質

融点: 56 · 56-58℃
沸点: 314 ℃ · 314℃
比重(密度): 1.848 · 1.848
闪点: 143 ℃ · 143℃
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): -10.32 · -10.32±0.39(Predicted)
色: white
InChI: InChI=1S/C4Cl3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2
InChIKey: QGFWFWSBFMRDNP-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C([N+]([O-])=O)C(Cl)=N1

化学的性質

化学的特性Off-white to pale yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2 (100%)

安全データ

hs_code: 2933399990
hazard_class: IRRITANT

化学と産業

上流・下流製品情報

上流原料

バルビツル酸ヘプタン硫酸ナトリウム塩化ホスホリルジエチルエーテル (無水)硝酸 N,N-ジエチルアニリン 5-Nitropyrimidine-2,4,6-triol(WX900036)

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