2-クロロ-5-フルオロピリミジン塩化物

2-Chloro-5-fluoropyrimidine

HCID 583466

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 62802-42-0
標準SMILES: Fc1cnc(Cl)nc1
InChIKey: AGYUQBNABXVWMS-UHFFFAOYSA-N
分子式: C4H2ClFN2
平均分子量: 132.52 g/mol
単同位体質量: 131.98905396

名称と識別子

優先名称: 2-Chloro-5-fluoropyrimidine
IUPAC: 2-chloro-5-fluoropyrimidine
現地名: 2-クロロ-5-フルオロピリミジン塩化物
英語名: 2-Chloro-5-fluoropyrimidine
分子式: C4H2ClFN2
分子量: 132.52

名称と別名

2-Chloro-5-fluoropyrimidine62802-42-0DTXSID20342636RefChem:469341DTXCID80293716626-211-32-Chloro-5-fluoro-pyrimidinePYRIMIDINE, 2-CHLORO-5-FLUORO-5-Fluoro-2-chloropyrimidineMFCD037881972-Chloro-5-fluoro pyrimidineKK43K2RZ9W

名称をさらに表示

5‐フルオロ‐2‐クロロピリミジン2-クロロ-5-フルオロピリミジン塩化物2-クロロ-5-フルオロピリミジン2-クロロ-5-フルオロピリミジン, 97%5-フルオロ-2-クロロピリミジン2-Chloro-5-fluoropyrFampridine Impurity 2132-Chloro-5-fluoropyriMidi...Pyrimidine,2-chloro-5-fluoro-2-Chloro-5-fluoro-1,3-diazine2-Chloro-5-fluoropyrimidine >2-Chloro-5-fluoropyrimidine ,98%Pyrimidine, 2-chloro-5-fluoro- (9CI)2-Chloro-5-fluoropyrimidine ISO 9001：2015 REACH

SCHEMBL1527372-Chloro-5-fluoropyrimidine #SCHEMBL1927623ALBB-037876CS-D17832-Chloro-5-fluoropyrimidine, 97%SBB085824AKOS005263912

データベース識別子

CAS: 62802-42-0
PubChem CID: 583466
DTXSID: DTXSID20342636
UNII: KK43K2RZ9W
EC Number: 626-211-3
Nikkaji: J526.193G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 72.4

物理化学的性質

沸点: 149 · 149.0-162.0°C
比重(密度): 1.439 g/mL · 1.439 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.503(lit.)
闪点: 150 °F · 150 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 液体
酸解離定数(Pka): -2.54 · -2.54±0.22(Predicted)
色: 無色透明～黄色
InChI: InChI=1S/C4H2ClFN2/c5-4-7-1-3(6)2-8-4/h1-2H
InChIKey: AGYUQBNABXVWMS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(F)C=N1
CAS データベース: 62802 · 62802-42-0(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, 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 44 reports by companies from 5 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 (95.5%)

CSL Reaction Information · 6 件

CSL00046

N,N-DIMETHYLFORMAMIDE + 2-CHLORO-5-FLUOROPYRIMIDINE + ZINC CYANIDE

Violent thermal exotherm at >100oC

Harmful,Toxic

Heteroaryl chloride

Cyanation

安全データ

wgk: 3
ridadr: UN 2735 8/PG 2
hs_code: 29335990
risk_code: 22-34-41-37/38
消防法: 危-4-2-III
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用2-Chloro-5-fluoropyrimidine is used to prepare 2,4-disubstituted-5-fluoropyrimidine , which is a biologically active molecule seen in anticancer agents like 5-fluorouracil.

調製方法 · 1 件

製造方法Synthesis of 2-chloro-5-fluoropyrimidine: add 2,4-Dichloro-5-fluoropyrimidine and reducing metal powder to the solvent, stir to raise the temperature to the reaction temperature, slowly add acid dropwise, and keep the temperature until the reaction is completed Finish. Filtration, phase separation or direct evaporation of the solvent, and distillation under reduced pressure to remove the solvent to obtain 2-chloro-5-fluoropyrimidine.