2,4-ジフルオロピリミジン

2,4-Difluoropyrimidine

HCID 137716

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2802-61-1
標準SMILES: Fc1ccnc(F)n1
InChIKey: JZSYSXZDIQUOGP-UHFFFAOYSA-N
分子式: C4H2F2N2
平均分子量: 116.07 g/mol
単同位体質量: 116.0186045

名称と識別子

優先名称: 2,4-Difluoropyrimidine
IUPAC: 2,4-difluoropyrimidine
現地名: 2,4-ジフルオロピリミジン
英語名: 2,4-Difluoropyrimidine
分子式: C4H2F2N2
分子量: 116.07

名称と別名

2,4-DifluoropyrimidineRefChem:443593631-074-82802-61-1Pyrimidine, difluoro-2,4-Difluoro-pyrimidineMFCD04972830Pyrimidine,2,4-difluoro-Pyrimidine, 2,4-difluoro-difluropyrimidineNSC331813SCHEMBL138862

名称をさらに表示

2,4-ジフルオロピリミジンEOS-61621NSC 3318132,4-DIFLUOROPYRIMMIDINE2,4-Difluoropyrimidine98%2,4-Difluoropyrimidine 98%Pyrimidine, 2,4-difluoro- (6CI,8CI,9CI)2,4-DIFLUOROPYRIMIDINE ISO 9001：2015 REACH

2,4-Difluoropyrimidine, 97%DTXSID20182296AMY136BCP07954SCHEMBL1376837SCHEMBL2223668BBL100529AKOS005254452

データベース識別子

CAS: 2802-61-1
PubChem CID: 137716
DTXSID: DTXSID20182296
EC Number: 631-074-8
Nikkaji: J80.568H

物性

構造計算による物性

XLogP: 1.1
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: 4
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 78.4

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 118 · 118-120 °C
比重(密度): 1.359 g/mL · 1.359 g/mL at 25 °C
屈折率: 20 · n20/D 1.432
闪点: 106 °F · 106 °F
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): -2.52 · -2.52±0.20(Predicted)
外見: liquid
色: Clear, colourless
InChI: 1S/C4H2F2N2/c5-3-1-2-7-4(6)8-3/h1-2H
InChIKey: JZSYSXZDIQUOGP-UHFFFAOYSA-N
SMILES: Fc1ccnc(F)n1
CAS データベース: 2802 · 2802-61-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29335990
risk_code: 10-22-37/38-41
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-39
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用2,4-Difluoropyrimidine can be used as a starting material to synthesize: 3-Pyrimidin-4-yl-oxazolidin-2-one derivatives as mutant isocitrate dehydrogenase (IDH1) inhibitors. N,N′-(1,4-phenylenebis(methylene))bis(2-fluoropyrimidin-4-amine) as chemokine receptor type 4 antagonists.