4-(トリフルオロメトキシ)安息香酸

4-(トリフルオロメトキシ)安息香酸 · α,α,α-トリフルオロ-p-アニス酸 · 4‐(トリフルオロメトキシ)安息香酸 · 4-(トリフルオロメトキシ)安息香酸, 97% · 4-トリフルオロメトキシ安息香酸 · AKOS BBS-00006470 · RARECHEM AL BO 0419 · TIMTEC-BB SBB000455

https://huagongshe.com/ja/chemical/67613

識別子と物理属性

CAS No.	330-12-1
分子式	C8H5F3O3
平均分子量	206.12 g/mol
単同位体質量	206.0190785 g/mol
SMILES	O=C(O)c1ccc(OC(F)(F)F)cc1
InChIKey	RATSANVPHHXDCT-UHFFFAOYSA-N
PubChem CID	67613
ChEMBL	CHEMBL316498
EC No.	206-352-3
DTXSID	DTXSID20186633
現地名	4-(トリフルオロメトキシ)安息香酸

化学・物理的性質

XLogP	3.2
極性表面積	46.5
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	2
重原子数	14
形式電荷	0
複雑度	206
融点	150-154 °C(lit.)
沸点	203°C (rough estimate)
密度	1.4251 (estimate)
貯蔵条件	Sealed in dry,Room Temperature
溶解度	クロロホルム、メタノール
外観・状態	粉
pKa（酸解離定数）	3.85±0.10(Predicted)
色	ホワイト～クリーム
BRN	977356
InChI	InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey	RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1
CAS データベース	330-12-1(CAS DataBase Reference)
NISTの化学物質情報	4-(Trifluoromethoxy)benzoic acid(330-12-1)

化学的特性

white to light yellow crystal powder

安全性と法規制

GHS 分類	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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 50 reports by companies from 10 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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%)
水環境危害等級（WGK）	3
税関コード	29189900
危険文句（R）	36/37/38
危険表示	Xi
安全措置（S）	26-36-37/39
危険等級	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
貯蔵分類	11 - Combustible Solids

用途

有機合成原料。

使用

4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

一般的な説明

Kinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.