3-フルオロ-5-(トリフルオロメチル)安息香酸

3-Fluoro-5-(trifluoromethyl)benzoic acid

HCID 519222

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 161622-05-5
標準SMILES: O=C(O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
分子式: C8H4F4O2
平均分子量: 208.11 g/mol
単同位体質量: 208.01474201

名称と識別子

優先名称: 3-Fluoro-5-(trifluoromethyl)benzoic acid
IUPAC: 3-fluoro-5-(trifluoromethyl)benzoic acid
現地名: 3-フルオロ-5-(トリフルオロメチル)安息香酸
英語名: 3-Fluoro-5-(trifluoromethyl)benzoic acid
分子式: C8H4F4O2
分子量: 208.11

名称と別名

3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5DTXSID20333928RefChem:93924DTXCID60285018627-261-9NSGKIIGVPBTOBF-UHFFFAOYSA-N3-fluoro-5-trifluoromethylbenzoic acidBenzoic acid, 3-fluoro-5-(trifluoromethyl)-MFCD00061293Maybridge4_001933SCHEMBL586089

名称をさらに表示

3-フルオロ-5-(トリフルオロメチル)安息香酸α,α,α,5-テトラフルオロ-m-トルイル酸BUTTPARK 32\01-71RARECHEM AL BO 06343-Fluoro-5-(trifluor5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoroMethyl...à,à,à,5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoromethyl)benzoicacid98%3-Fluoro-5-(trifluoromethyl)benzoicAcid>

PS-8046NCGC00177103-01AC-28674BRD-K07182619-001-01-55-fluoro-3-(trifluoromethyl)benzoic acid3-Fluoro-5-(trifluoromethyl)benzoicAcidalpha,alpha,alpha,5-Tetrafluoro-m-toluic AcidAM61334

データベース識別子

CAS: 161622-05-5
PubChem CID: 519222
DTXSID: DTXSID20333928
EC Number: 627-261-9

物性

構造計算による物性

XLogP: 2.4
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: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 104 °C · 104 °C
沸点: 239.6 · 239.6±40.0 °C(Predicted)
比重(密度): 1.489 · 1.489±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.43 · 3.43±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(F)=C1
CAS データベース: 161622 · 161622-05-5(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.