3,4,5-トリフルオロ安息香酸

3,4,5-Trifluorobenzoic acid

HCID 853154CAS 121602-93-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc(F)c(F)c(F)c1
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
分子式: C7H3F3O2
平均分子量: 176.09 g/mol
単同位体質量: 176.008514

名称と識別子

優先名称: 3,4,5-Trifluorobenzoic acid
IUPAC: 3,4,5-trifluorobenzoic acid
現地名: 3,4,5-トリフルオロ安息香酸
英語名: 3,4,5-Trifluorobenzoic acid
分子式: C7H3F3O2
分子量: 176.09

名称と別名

3,4,5-Trifluorobenzoic acid121602-93-5Benzoic acid, 3,4,5-trifluoro-DTXSID50357399RefChem:485706DTXCID60308458624-063-43,4,5-TrifluorobenzoicacidMFCD000749623,4,5-Trifluorobenzoic acid, 98%BBL011907STK802603

名称をさらに表示

3,4,5-トリフルオロ安息香酸3,4,5-トリフルオロ安息香酸, 97%BUTTPARK 30\01-46RARECHEM AL BO 06823-flurobenzenenitrile3,4,5-Trifluorobenzoic3,4,5-Trifluorobenzoicacid98%3,4,5-Trifluorobenzoic acid 98%

CS-W001340AC-4010AS-14504EN300-688193,4,5-trifluoro benzoic acid255875-61-7SCHEMBL143172SCHEMBL221480

データベース識別子

CAS: 121602-93-5
PubChem CID: 853154
DTXSID: DTXSID50357399
EC Number: 624-063-4
Nikkaji: J921.392I

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: 173

物理化学的性質

融点: 97 · 97-99 °C (lit.)
沸点: 116 · 116-118C/100Torr
比重(密度): 1 · 1,12g/cm
屈折率: 1 · 1,471-1,473
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.46 · 3.46±0.10(Predicted)
色: White to Almost white
BRN: 7476737 · 7476737
InChI: InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(F)=C1
CAS データベース: 121602 · 121602-93-5(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzoic acid, 3,4,5-trifluoro- (121602-93-5)

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 47 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

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

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, 3,4,5-trifluoro-: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用3,4,5-Trifluorobenzoic acid is an isomer of 2,3,6-Trifluorobenzoic acid (T790050), and both are deriatives of Benzoic acid (B203900). 3,4,5-Trifluorobenzoic acid is also part of a group of compounds that have potential inhibitory activity towards d-amino acid oxidases, deeming them capable of treating mental disorders such as schizophrenia.