2,3,5,6-テトラフルオロ-4-メチル安息香酸

p-Toluic acid, 2,3,5,6-tetrafluoro-

HCID 69548CAS 652-32-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey: COOULIOYEXBFDT-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: p-Toluic acid, 2,3,5,6-tetrafluoro-
IUPAC: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
現地名: 2,3,5,6-テトラフルオロ-4-メチル安息香酸
英語名: 2,3,5,6-Tetrafluoro-4-methylbenzoic acid
分子式: C8H4F4O2
分子量: 208.11

名称と別名

652-32-4p-Toluic acid, 2,3,5,6-tetrafluoro-DTXSID70215508RefChem:1094235DTXCID301379992,3,5,6-Tetrafluoro-4-methylbenzoic acid2,3,5,6-Tetrafluoro-p-toluic acid4-methyl-2,3,5,6-tetrafluorobenzoic acidMFCD000123024-Methyltetrafluorobenzoic acid2,3,5,6-TETRAFLUORO-4-METHYLBENZOICACIDNSC168718

名称をさらに表示

2,3,5,6-テトラフルオロ-4-メチル安息香酸2,3,5,6-テトラフルオロ-p-トルイル酸4-メチル-2,3,5,6-テトラフルオロ安息香酸2,3,5,6-Tetrafluoro-p-toluic acid 98%2,3,5,6-Tetrafluoro-p-toluic acid,98%sodium 4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoate4-Carboxy-2,3,5,6-tetrafluorotoluene, 2,3,5,6-Tetrafluoro-p-toluic acid

Benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-CBDivE_016311SCHEMBL503607Tefluthrin metabolite III (acid)SBB0510822,3,5,6-tetrafluoro-4-toluic acidAKOS005173390NSC 168718

データベース識別子

CAS: 652-32-4
PubChem CID: 69548
DTXSID: DTXSID70215508
EC Number: 623-470-4
Nikkaji: J265.915H

物性

構造計算による物性

XLogP: 2.2
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: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 219

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.15

物理化学的性質

融点: 173 · 173-175 °C(lit.)
沸点: 255.8 · 255.8±35.0 °C(Predicted)
比重(密度): 1.4412 · 1.4412 (estimate)
貯蔵温度: Store at room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 1.83 · 1.83±0.10(Predicted)
色: White to Gray to Brown
InChI: 1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
SMILES: Cc1c(F)c(F)c(C(O)=O)c(F)c1F
CAS データベース: 652 · 652-32-4(CAS DataBase Reference)

化学的性質

化学的特性white to almost white crystals or

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (98.6%): 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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.