2,6-ビス（クロロメチル）ピリジン

2,6-Bis(chloromethyl)pyridine

HCID 316654CAS 3099-28-3

部分構造検索類似構造を探す

基本情報

標準SMILES: ClCc1cccc(CCl)n1
InChIKey: IWQNFYRJSVJWQA-UHFFFAOYSA-N
分子式: C7H7Cl2N
平均分子量: 176.04 g/mol
単同位体質量: 174.99555458

概要

structure in first source

名称と識別子

優先名称: 2,6-Bis(chloromethyl)pyridine
IUPAC: 2,6-bis(chloromethyl)pyridine
現地名: 2,6-ビス（クロロメチル）ピリジン
英語名: 2,6-BIS(CHLOROMETHYL)PYRIDINE
分子式: C7H7Cl2N
分子量: 176.04

名称と別名

2,6-Bis(chloromethyl)pyridine3099-28-3DTXSID30311712RefChem:83089DTXCID30262836627-975-0Pyridine, 2,6-bis(chloromethyl)-MFCD001428442,6-Bis-chloromethyl-pyridineNSC244982SCHEMBL7347282,6-Bis(chloromethyl)pyridine, 99%

名称をさらに表示

2,6-ビス（クロロメチル）ピリジンα,α'-dichloro-2,6-lutidine2,6-Bis(chloromethyl)pyridine >2,6-Bis(chloromethyl)pyridine 99%2,6-BIS(CHLOROMETHYL)PYRIDINE 98+%ALPHA,ALPHA'-DICHLORO-2,6-LUTIDINE2,6-Bis(chloromethyl)pyridine,α,α′-Dichloro-2,6-lutidine

NSC-244982SY053497EN300-6736672FT-07535612,6-Bis(cA820682SCHEMBL59253102,6-bis-(chloromethyl)pyridine

データベース識別子

CAS: 3099-28-3
PubChem CID: 316654
DTXSID: DTXSID30311712
EC Number: 627-975-0
Nikkaji: J32.657G

物性

構造計算による物性

XLogP: 1.7
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 87.6

物理化学的性質

融点: 73 · 73-78 °C (lit.)
沸点: 110 °C · 110 °C / 3mmHg
比重(密度): 1.275 · 1.275±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 2.19 · 2.19±0.24(Predicted)
色: White to Almost white
BRN: 116355 · 116355
InChI: InChI=1S/C7H7Cl2N/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,4-5H2
InChIKey: IWQNFYRJSVJWQA-UHFFFAOYSA-N
SMILES: C1(CCl)=NC(CCl)=CC=C1
CAS データベース: 3099 · 3099-28-3(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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. 4 (97.6%)

安全データ

wgk: 3
ridadr: UN 3335
hs_code: 29333990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2,6-Bis(chloromethyl)pyridine may be used in the following studies:Synthesis of a sensitive fluorescent chemosensor for Hg2+, composed of two aminonaphthalimide fluorophores and a receptor of 2,6-bis(aminomethyl)pyridine.Preparation of carbene pincer ligands, required for the preparation of palladium pincer carbene complex.Synthesis of 2-(di-tert-butylphosphinomethyl)-6-diethylaminomethyl)pyridine, PNN ligand.

一般的な説明2,6-Bis(chloromethyl)pyridine is a heterocyclic building block for the synthesis of a variety of pyridine derivatives. It coordinates with metal ions through N-atom to form complexes. The conformational flexibility of the bromomethyl arms makes it an ideal choice for the generation of macrocycles. 2,6-bis(chloromethyl)pyridine crystals are monoclinic with space group P21/c. Its synthesis has been reported. The FT-IR and FT-Raman spectra of 2,6-bis(chloromethyl)pyridine (BCMP) have been recorded in the regions 4000-400cm-1 and 3500-100cm-1, respectively.