4-Fluoro-4'-(phenylethynyl)benzophenone

HCID 4095657CAS 153354-46-2

基本情報

標準SMILES: O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SKWWXACONTVUHM-UHFFFAOYSA-N
分子式: C21H13FO
平均分子量: 300.3 g/mol
単同位体質量: 300.09504326

名称と識別子

優先名称: 4-Fluoro-4'-(phenylethynyl)benzophenone
IUPAC: (4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone
英語名: 4-Fluoro-4'-(phenylethynyl)benzophenone&
分子式: C21H13FO
分子量: 300.33

名称と別名

153354-46-24-Fluoro-4'-(phenylethynyl)benzophenoneDTXSID90399258RefChem:523248DTXCID80350116624-285-1(4-Fluorophenyl)(4-(phenylethynyl)phenyl)methanone(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone4-Fluoro-4/'-(phenylethynyl)benzophenone4-Fluoro-4 inverted exclamation marka-(phenylethynyl)benzophenone(4-fluorophenyl)[4-(phenylethynyl)phenyl]methanoneSCHEMBL1746493

名称をさらに表示

4-Fluoro-4'-(phenylethynyl)benzophenone 97%Methanone, (4-fluorophenyl)[4-(2-phenylethynyl)phenyl]-

SKWWXACONTVUHM-UHFFFAOYSA-NMFCD00274292STK3310804-fluoro-4'-phenylethynyibenzophenone4-fluoro-4'-phenylethynylbenzophenone4-phenylethynyl-4'-fluorobenzophenoneAKOS0054387374-Fluoro-4?-(phenylethynyl)benzophenone

データベース識別子

CAS: 153354-46-2
PubChem CID: 4095657
DTXSID: DTXSID90399258
EC Number: 624-285-1
Nikkaji: J643.110K

物性

構造計算による物性

XLogP: 5.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 449

物理化学的性質

融点: 151 · 151-153 °C (lit.)
沸点: 457.2 · 457.2±30.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
InChI: 1S/C21H13FO/c22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
InChIKey: SKWWXACONTVUHM-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)C(=O)c2ccc(cc2)C#Cc3ccccc3

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids