4-フルオロ-4'-ヒドロキシベンゾフェノン

4-Fluoro-4'-hydroxybenzophenone

HCID 117666

基本情報

CAS: 25913-05-7
標準SMILES: O=C(c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: HLRVUOFDBXRZBI-UHFFFAOYSA-N
分子式: C13H9FO2
平均分子量: 216.21 g/mol
単同位体質量: 216.05865775

概要

4-fluoro-4'-hydroxybenzophenone is a member of the class of benzophenones that is phenol substituted by a 4-fluorobenzoyl group at position 4. It has a role as a plant metabolite. It is a member of benzophenones, a member of phenols and a member of monofluorobenzenes.

名称と識別子

優先名称: 4-Fluoro-4'-hydroxybenzophenone
IUPAC: (4-fluorophenyl)-(4-hydroxyphenyl)methanone
現地名: 4-フルオロ-4'-ヒドロキシベンゾフェノン
英語名: 4-Fluoro-4'-hydroxybenzophenone
分子式: C13H9FO2
分子量: 216.21

名称と別名

25913-05-74-Fluoro-4'-hydroxybenzophenone4-(4-fluorobenzoyl)phenolMethanone, (4-fluorophenyl)(4-hydroxyphenyl)-DTXSID90180587EINECS 247-340-8CHEBI:176638(4-luorophenyl)-(4-hydroxyphenyl)methanoneRefChem:989884-(p-fluorobenzoyl)phenolp-(4-fluorobenzoyl)phenolDTXCID30103078

名称をさらに表示

4-フルオロ-4'-ヒドロキシベンゾフェノン(4-フルオロフェニル)(4-ヒドロキシフェニル)ケトン4-ヒドロキシ-4'-フルオロベンゾフェノン4-ヒドロキシフェニル(4-フルオロフェニル)メタノン4-[(4-フルオロフェニル)カルボニル]フェノール(4-フルオロフェニル)(4-ヒドロキシフェニル)メタノン4-フルオロ-4′-ヒドロキシベンゾフェノン4-(4-フルオロベンゾイル)フェノール4-ヒドロキシ-4′-フルオロベンゾフェノン4''-Fluoro-4-LABOTEST-BB LT000534904-Fluoro-4'-hydroxybenzophenone>4-FLUORO-4''-HYDROXYBENZOPHENONE 98+%4-Hydroxyphenyl(4-fluorophenyl)methanone(4-Fluorophenyl)(4-hydroxyphenyl) ketone(4-fluorophenyl)(4-hydroxyphenyl)methylone

1-(4-fluorophenyl)-1-(4-hydroxyphenyl)methanone247-340-8HLRVUOFDBXRZBI-UHFFFAOYSA-N(4-Fluorophenyl)(4-hydroxyphenyl)methanone4-Fluoro-4'-hydroxybenzopheone(4-fluorophenyl)-(4-hydroxyphenyl)methanoneMFCD000114844-fluorophenyl 4-hydroxyphenyl ketone

データベース識別子

CAS: 25913-05-7
PubChem CID: 117666
DTXSID: DTXSID90180587
ChEMBL: CHEMBL1650274
ChEBI: CHEBI:176638
EC Number: 247-340-8
Nikkaji: J208.530E

物性

構造計算による物性

XLogP: 3.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 238

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzophenones

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 164 · 164-167 °C(lit.)
沸点: 374.3 · 374.3±27.0 °C(Predicted)
比重(密度): 1.27 · 1.270±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
酸解離定数(Pka): 7.77 · 7.77±0.15(Predicted)
色: White to Light yellow to Light orange
CAS データベース: 25913 · 25913-05-7(CAS DataBase Reference)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25
hazard_class: IRRITANT

化学と産業

調製方法

製造方法Preparation by reaction of p-fluorobenzoyl chloride with phenol, in the presence of aluminium chloride; in the presence of boron trifluoride in hydrofluoric acid (83%).