2,6-ジクロロ-4-(トリフルオロメチル)ニコチノニトリル

2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile

HCID 2736726CAS 13600-42-5

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1c(C(F)(F)F)cc(Cl)nc1Cl
InChIKey: WRXXBTBGBXYHSG-UHFFFAOYSA-N
分子式: C7HCl2F3N2
平均分子量: 240.99 g/mol
単同位体質量: 239.94688805

名称と識別子

優先名称: 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
IUPAC: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
現地名: 2,6-ジクロロ-4-(トリフルオロメチル)ニコチノニトリル
英語名: 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
分子式: C7HCl2F3N2
分子量: 241

名称と別名

2,6-dichloro-4-(trifluoromethyl)nicotinonitrileRefChem:445404670-849-513600-42-53-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrileMFCD000849773-Pyridinecarbonitrile, 2,6-dichloro-4-(trifluoromethyl)-C7HCl2F3N22,6-dichloro-4-trifluoromethyl-nicotinonitrile3-cyano-2,6-dichloro-4-trifluoromethylpyridineCS-W002350

名称をさらに表示

2,6-ジクロロ-4-(トリフルオロメチル)ニコチノニトリル2,6‐ジクロロ‐4‐(トリフルオロメチル)ニコチノニトリル3-シアノ-2,6-ジクロロ-4-(トリフルオロメチル)ピリジン3-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine, 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carbonitrileBUTTPARK 43\57-39IFLAB-BB F2108-00992,6-Dichloro-4-(Trifluoromethy,6-Dichloro-4-(trifluoromethyl)nicotinonitrile3-Cyano-2,6-dichloro-4-(trifluoomethyl)pyridine2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile 98%3-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine98%

BP-10369SY0258462,6-Dichloro4-trifluoromethyl-nicotinonitrile2,6-DICHLORO-3-CYANO-4-TRIFLUOROMETHYLPYRIDINE3-cyano-2,6-dichloro-4-(trifluoromethyl)-pyridineA2910SCHEMBL16240092,6-dichloro-4-(trifluoromethyl)-3-pyridinecarbonitrile

データベース識別子

CAS: 13600-42-5
PubChem CID: 2736726
DTXSID: DTXSID50371555
EC Number: 670-849-5

物性

構造計算による物性

XLogP: 3.4
極性表面積: 36.7 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 259

物理化学的性質

融点: 38 °C · 38 °C
沸点: 282.4 · 282.4±35.0 °C(Predicted)
比重(密度): 1.63 · 1.63±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: crystals
酸解離定数(Pka): -6.82 · -6.82±0.10(Predicted)
色: Colourless
CAS データベース: 13600 · 13600-42-5(CAS DataBase Reference)

化学的性質

化学的特性yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 (25%)

安全データ

ridadr: 3439
hs_code: 2933399990
risk_code: 20/21/22-36/37/38
hazard_code: T,Xi,Xn
safety_code: 22-26-36/37/39
hazard_class: TOXIC
毒劇物取締法: III

化学と産業

応用分野 · 1 件

使用3-Cyano-2,6-dichloro-4-trifluoromethylpyridine is used as a reagent in the synthesis of cyano(trifluoromethyl)aminopyridine derivatives which are used as androgen receptor antagonists for stimulating hair growth and reducing sebum production. 3-Cyano-2,6-dichloro-4-trifluoromethylpyridine is also used in the preparation of novel analogs of marine indole alkaloids which are used as potential anticancer agents.