1-(3,5-ジフルオロ-2-ヒドロキシフェニル)エタン-1-オン

1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one

HCID 2736976

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 140675-42-9
標準SMILES: CC(=O)c1cc(F)cc(F)c1O
InChIKey: MCDJUVXLLXTCFP-UHFFFAOYSA-N
分子式: C8H6F2O2
平均分子量: 172.13 g/mol
単同位体質量: 172.03358587

名称と識別子

優先名称: 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one
IUPAC: 1-(3,5-difluoro-2-hydroxyphenyl)ethanone
現地名: 1-(3,5-ジフルオロ-2-ヒドロキシフェニル)エタン-1-オン
英語名: 3',5'-Difluoro-2'-hydroxyacetophenone
分子式: C8H6F2O2
分子量: 172.13

名称と別名

1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-oneRefChem:422920642-673-9140675-42-91-(3,5-difluoro-2-hydroxyphenyl)ethanone3',5'-DIFLUORO-2'-HYDROXYACETOPHENONEMFCD00042476Ethanone, 1-(3,5-difluoro-2-hydroxyphenyl)-1-acetyl-3,5-difluoro-2-hydroxybenzeneSCHEMBL4714412-acetyl-4,6-difluorophenol;orb3031609

名称をさらに表示

1-(3,5-ジフルオロ-2-ヒドロキシフェニル)エタン-1-オン1‐(3,5‐ジフルオロ‐2‐ヒドロキシフェニル)エタン‐1‐オン3',5'-ジフルオロ-2'-ヒドロキシアセトフェノン3',5'-ジフルオロ-2'-ヒドロキシアセトフェノン, 97%3,5-DIFLUOROSALICYLALDEHYDE3,5-DIFLUORO-2-HYDROXYACETOPHENONE3',5'-Difluoro-2'-hydroxyacetophenone98%3',5'-Difluoro-2'-hydroxyacetophenone 98%3',5'-Difluoro-2'-hydroxyacetophenone,97%1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one, 2-Acetyl-4,6-difluorophenol

SCHEMBL6379575SCHEMBL29794231DTXSID10371738Ethanone,1-(3,5-difluoro-2-hMCDJUVXLLXTCFP-UHFFFAOYSA-NFr12154SBB064841AKOS005258094

データベース識別子

CAS: 140675-42-9
PubChem CID: 2736976
DTXSID: DTXSID10371738
EC Number: 642-673-9

物性

構造計算による物性

XLogP: 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: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 53 · 53-55°C
沸点: 220.8 · 220.8±35.0 °C(Predicted)
比重(密度): 1.346 · 1.346±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 8.93 · 8.93±0.23(Predicted)
外見: powder
色: Khaki/gold
CAS データベース: 140675 · 140675-42-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 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 (37.5%)

安全データ

hs_code: 2914500090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

化学と産業

調製方法 · 1 件

製造方法This compound can be easily obtained by Fries rearrangement of 2,4-difluorophenyl acetate with aluminium chloride without solvent at 150°, and purified by recrystallization from ethanol (80–90%) ; the 2,4-difluorophenyl acetate is prepared by reaction of acetic anhydride on 2,4-difluorophenol.