2-フルオロ-4-(トリフルオロメチル)安息香酸

2-Fluoro-4-(trifluoromethyl)benzoic acid

HCID 518003

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 115029-24-8
標準SMILES: O=C(O)c1ccc(C(F)(F)F)cc1F
InChIKey: OCIYTBZXTFPSPI-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: 2-Fluoro-4-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-4-(trifluoromethyl)benzoic acid
現地名: 2-フルオロ-4-(トリフルオロメチル)安息香酸
英語名: 2-FLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID
分子式: C8H4F4O2
分子量: 208.11

名称と別名

2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8DTXSID10333770RefChem:87067DTXCID20284860627-844-8OCIYTBZXTFPSPI-UHFFFAOYSA-NBenzoic acid, 2-fluoro-4-(trifluoromethyl)-MFCD00010322CK10842-fluoro-4-(trifluoromethyl) benzoic acidEN300-180093

名称をさらに表示

2-フルオロ-4-(トリフルオロメチル)安息香酸RARECHEM AL BO 0632à,à,à,2-tetrafluoro-p-toluic acidα,α,α,2-Tetrafluoro-p-toluic acid2-fluoro-4-(rifluoromethyl)benzoic acid2-Fluoro-4-(trifluoromethyl)benzoicacid98%2-Fluoro-4-(trifluoromethyl)benzoic acid,99%2-Fluoro-4-(trifluoromethyl)benzoic acid 98%ALPHA,ALPHA,ALPHA,2-TETRAFLUORO-P-TOLUIC ACID

2-Fluoro-4-(trifluoromethyl)benzoic acid, 99%2-Fluoro-4-(trifluoromethyl)benzoicacid2-fluoro-4-trifluoromethylbenzoic acidA20050SCHEMBL283914,a,a,2-tetrafluoro-p-toluic acidSBB052827AKOS005258546

データベース識別子

CAS: 115029-24-8
PubChem CID: 518003
DTXSID: DTXSID10333770
EC Number: 627-844-8
Nikkaji: J524.683K

物性

構造計算による物性

XLogP: 3.4
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: 168 · 168-170 °C(lit.)
沸点: 231.4 · 231.4±40.0 °C(Predicted)
比重(密度): 1.4412 · 1.4412 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.76 · 2.76±0.10(Predicted)
外見: crystals
色: White
BRN: 8409774 · 8409774
InChI: InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: OCIYTBZXTFPSPI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C=C1F
CAS データベース: 115029 · 115029-24-8(CAS DataBase Reference)

化学的性質

化学的特性white crystals

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 48 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: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-37/39-36/37/39-27
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The molecular properties (both steric as well as electronic) of 2-fluoro-4-(trifluoromethyl)benzoic acid has been studied using molecular orbital and empirical methods.