4,4'-ジフルオロベンジル

4,4'-Difluorobenzil

HCID 123072CAS 579-39-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
分子式: C14H8F2O2
平均分子量: 246.21 g/mol
単同位体質量: 246.04923594

名称と識別子

優先名称: 4,4'-Difluorobenzil
IUPAC: 1,2-bis(4-fluorophenyl)ethane-1,2-dione
現地名: 4,4'-ジフルオロベンジル
英語名: 4,4'-Difluorobenzil
分子式: C14H8F2O2
分子量: 246.21

名称と別名

4,4'-DifluorobenzilRefChem:506643628-355-2579-39-51,2-bis(4-fluorophenyl)ethane-1,2-dione4,4'-DifluorodibenzoylEthanedione, bis(4-fluorophenyl)-difluorobenzilMFCD00134541bis(4-fluorophenyl)ethane-1,2-dione1,2-Bis(4-fluorophenyl)-1,2-ethanedione4,4'-Difluorobenzil, 98%

名称をさらに表示

4,4'-ジフルオロベンジル4,4'-ジフルオロジベンゾイル4,4'-ジフルオロビベンゾイルビス(P-フルオロフェニル)エタンジオン4,4'-ジフルオロベンジル, 99%4,4'-FLUOROBENZILp,p'-Difluorobenzil4,4'- difluorobenzoyl4,4'-Difluorobenzil>4,4'-DIFLUOROBIBENZOYL4,4'-Difluorobenzil,99%4,4'-Difluorobenzil, 98+%BIS(P-FLUOROPHENYL)ETHANEDIONE

CHEMBL192410AKOS001076199D22921,2-Bis(4-fluorophenyl)-1,2-ethanedione #4,4 inverted exclamation mark -Difluorobenzil4,4'-Difluorobibenzoyl4,4'difluorobenzilBenzil-based compound, 8

データベース識別子

CAS: 579-39-5
PubChem CID: 123072
DTXSID: DTXSID3060374
ChEMBL: CHEMBL192410
EC Number: 628-355-2
Nikkaji: J534.077B

物性

構造計算による物性

XLogP: 3.6
極性表面積: 34.1 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: 3
重原子数: 18
形式電荷: 0
複雑度: 282

物理化学的性質

融点: 120 · 120-122 °C (lit.)
沸点: 370.2 · 370.2±27.0 °C(Predicted)
比重(密度): 1.3163 · 1.3163 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: Light orange to Yellow to Green
水溶解度: 水に溶ける。
BRN: 1971736 · 1971736
InChI: InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
SMILES: C(C1=CC=C(F)C=C1)(=O)C(C1=CC=C(F)C=C1)=O
CAS データベース: 579 · 579-39-5(CAS DataBase Reference)
EPAの化学物質情報: Ethanedione, bis(4-fluorophenyl)- (579-39-5)

化学的性質

化学的特性pale yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

4,4'-Difluorobenzil: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1,2-Ethanedione, 1,2-bis(4-fluorophenyl)-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4,4′-Difluorobenzil is suitable for use in the preparation of 2,3-bis(4-fluorophenyl)thieno[3,4-b]pyrazine. It may be used in the synthesis of following:poly(ether-α-diketone)s, via nucleophilic substitution reaction with bisphenol A4,4′-difluoro-2,3-diphenylpyrazine (DPPF) and 4,4′-difluoro-5-methyl 2,3-diphenylpyrazine (MDPPF), via direct condensation with ethylenediamine and 1,2-diaminopropane, respectively2,3-bis(4-fluorophenyl)quinoxaline, via direct condensation with 1,2-phenylenediamine

一般的な説明4,4′-Difluorobenzil is a benzil derivative. Its reaction with benzylurea and phenethylurea has been investigated. It is reported to undergo condensation with Fe2(SH)2(CO)6 to afford the adduct Fe2[S2C2(OH)2(C6H4-4-F)2](CO)6.