2,3,4-トリフルオロ安息香酸

2,3,4-Trifluorobenzoic acid

HCID 302932CAS 61079-72-9

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)c(F)c1F
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
分子式: C7H3F3O2
平均分子量: 176.09 g/mol
単同位体質量: 176.008514

概要

structure in first source

名称と識別子

優先名称: 2,3,4-Trifluorobenzoic acid
IUPAC: 2,3,4-trifluorobenzoic acid
現地名: 2,3,4-トリフルオロ安息香酸
英語名: 2,3,4-Trifluorobenzoic acid
分子式: C7H3F3O2
分子量: 176.09

名称と別名

2,3,4-Trifluorobenzoic acid61079-72-9Benzoic acid, 2,3,4-trifluoro-DTXSID70307311RefChem:813132,3,4-tri-fluoro-benzoic acidDTXCID50258438612-077-32,3,4-TrifluorobenzoicacidMFCD00061232SCHEMBL2417972,3,4-Trifluorobenzoic acid, 98%

名称をさらに表示

2,3,4-トリフルオロ安息香酸BUTTPARK 30\01-45RARECHEM AL BO 0257TIMTEC-BB SBB0065572 and 4 - three acid2,3,4-Trifluorobenzo2,3,4-Trifluorobenzoic4-Trifluorobenzoic acid2,3,4-3-Fluorobenzoic acid2,3,4-Trifluorobenzoicacid98%

STK802569AKOS005063936NSC 190684AS-11581CS-0017141T1867EN300-98853F0001-1603

データベース識別子

CAS: 61079-72-9
PubChem CID: 302932
DTXSID: DTXSID70307311
UNII: PS3U2Y9SS7
EC Number: 612-077-3
Nikkaji: J921.393G

物性

構造計算による物性

XLogP: 1.7
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: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 185

物理化学的性質

融点: 140 · 140-142 °C (lit.)
沸点: 245.3 · 245.3±35.0 °C(Predicted)
比重(密度): 1 · 1,404g/cm
屈折率: 1 · 1,482
貯蔵温度: 2 · 2-8°C
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 2.87 · 2.87±0.10(Predicted)
色: 白い
BRN: 7476020 · 7476020
InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1F
CAS データベース: 61079 · 61079-72-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3,4-Trifluorobenzoic acid(61079-72-9)
EPAの化学物質情報: 2 · Benzoic acid, 2,3,4-trifluoro- (61079-72-9)

化学的性質

化学的特性white to light yellow crystal 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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Cease Manufacture Update: 02-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29591

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
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

用途と製造

General Manufacturing InformationBenzoic acid, 2,3,4-trifluoro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,3,4-Trifluorobenzoic Acid is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds.

一般的な説明Raman and FTIR spectra for 2,3,4-tri-fluoro-benzoic acid has been studied.