4-フルオロ-2-(トリフルオロメチル)安息香酸

4-Fluoro-2-(trifluoromethyl)benzoic acid

HCID 688255CAS 141179-72-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(F)cc1C(F)(F)F
InChIKey: JUHPDXOIGLHXTC-UHFFFAOYSA-N
分子式: C8H4F4O2
平均分子量: 208.11 g/mol
単同位体質量: 208.01474225

名称と識別子

優先名称: 4-Fluoro-2-(trifluoromethyl)benzoic acid
IUPAC: 4-fluoro-2-(trifluoromethyl)benzoic acid
現地名: 4-フルオロ-2-(トリフルオロメチル)安息香酸
英語名: 4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID
分子式: C8H4F4O2
分子量: 208.11

名称と別名

4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8JUHPDXOIGLHXTC-UHFFFAOYSA-DTXSID90350849RefChem:98949DTXCID30301916626-641-1InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)JUHPDXOIGLHXTC-UHFFFAOYSA-NBenzoic acid, 4-fluoro-2-(trifluoromethyl)-MFCD000409824-fluoro-2-trifluoromethylbenzoic acid

名称をさらに表示

4-フルオロ-2-(トリフルオロメチル)安息香酸4‐フルオロ‐2‐（トリフルオロメチル）安息香酸α,α,α,4-テトラフルオロ-o-トルイル酸2-(トリフルオロメチル)-4-フルオロ安息香酸TIMTEC-BB SBB006651RARECHEM AL BO 0635à,à,à,4-tetrafluoro-o-toluic acidα,α.α,4-Tetrafluoro-o-toluic Acid2-trifluoromethyl-4-fluoro-benzoic acidBenzoicacid, 4-fluoro-2-(trifluoromethyl)-4-Fluoro-2-(trifluoromethyl)benzoicacid98%4-Fluoro-2-(trifluoromethyl)benzoicAcid>4-Fluoro-2-(trifluoromethyl)benzoic acid 98%

alpha,alpha,alpha,4-Tetrafluoro-o-toluic Acid4-fluoro-2(trifluoromethyl)benzoic acid4-fluoro-2-(trifluoromethyl)benzoicacidSCHEMBL334641CK2236SBB0066512-trifluoromethyl-4-fluorobenzoic acidAKOS005255850

データベース識別子

CAS: 141179-72-8
PubChem CID: 688255
DTXSID: DTXSID90350849
EC Number: 626-641-1
Nikkaji: J524.684I

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: 121 · 121-124 °C (lit.)
沸点: 239 · 239.0±40.0 °C(Predicted)
比重(密度): 1.4412 · 1.4412 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 3.17 · 3.17±0.36(Predicted)
外見: 針状結晶性粉末
色: わずかに黄色
InChI: InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey: JUHPDXOIGLHXTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1C(F)(F)F
CAS データベース: 141179 · 141179-72-8(CAS DataBase Reference)

化学的性質

化学的特性slightly yellow needle-like crystalline 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 49 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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

応用分野

一般的な説明4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.