2,3,6-トリフルオロ安息香酸

2,3,6-Trifluorobenzoic acid

HCID 520062

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2358-29-4
標準SMILES: O=C(O)c1c(F)ccc(F)c1F
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
分子式: C7H3F3O2
平均分子量: 176.09 g/mol
単同位体質量: 176.00851382

名称と識別子

優先名称: 2,3,6-Trifluorobenzoic acid
IUPAC: 2,3,6-trifluorobenzoic acid
現地名: 2,3,6-トリフルオロ安息香酸
英語名: 2,3,6-Trifluorobenzoic acid
分子式: C7H3F3O2
分子量: 176.09

名称と別名

2,3,6-Trifluorobenzoic acid2358-29-4DTXSID00334236RefChem:814392,3,6-tri-fluorobenzoic acidDTXCID10285326624-316-9Benzoic acid, 2,3,6-trifluoro-2,3,6-Trifluorobenzoicacid2,5,6-Trifluorobenzoic acidMFCD000024092,3,6-trifluoro-benzoic acid

名称をさらに表示

2,3,6-トリフルオロ安息香酸2,3,6-トリフルオロ安息香酸, 99%2,3,6-TrifLRARECHEM AL BO 02672,3,6-Trifluorobenzo2,3,6-Trilfuorobenzoic acid2,3,6-Trifluorobenzoicacid98%2,3,6-Trifluorobenzoic acid 98%

SCHEMBL148195SCHEMBL365563SCHEMBL31258574SBB0481932,3,6-Trifluorobenzoic acid, 99%AKOS005762870AC-4007CS-W008212

データベース識別子

CAS: 2358-29-4
PubChem CID: 520062
DTXSID: DTXSID00334236
EC Number: 624-316-9
Nikkaji: J534.184A

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: 130 · 130-131 °C (lit.)
沸点: 233.5 · 233.5±35.0 °C(Predicted)
比重(密度): 1.536 · 1.536±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2 · 2.00±0.10(Predicted)
色: White to Almost white
BRN: 2579153 · 2579153
InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC(F)=C1F
CAS データベース: 2358 · 2358-29-4(CAS DataBase Reference)

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 · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

法規制情報

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

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
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, 2,3,6-trifluoro-: ACTIVE

応用分野 · 2 件

使用2,3,6-Trifluorobenzoic acid is a trifluorinated analogue of Benzoic acid (B203900). 2,3,6-Trifluorobenzoic acid is a very useful synthetic intermediate that is commonly used to prepare inhibitors of malaria aspartyl proteases Plasmepsin I and II.

一般的な説明Raman and FTIR spectra of the 2,3,6-tri-fluorobenzoic acid was studied.