3-플루오로-4-(트라이플루오로메틸)벤조산

3-플루오로-4-(트라이플루오로메틸)벤조산 · RARECHEM AL BO 0852 · à,à,à,3-tetrafluoro-p-toluic acid · 3-Fluoro-4-(trifluoromethyl)benzoic · 3-Fuoro-4-trifluoromethylbenzoic acid · 3-Fluoro-4-(trifluoroMethyl)benzoic aicd · 3-Fluoro-4-(trifluoromethyl)benzoic acid · 3-Fluoro-4-(trifluoromethyl)benzoicAcid>3-Fluoro-4-(trifluoromethyl)benzoicacid98%

https://huagongshe.com/ko/chemical/688293

식별자 및 물리적 특성

CAS No.	115754-21-7
분자식	C8H4F4O2
평균 분자량	208.11 g/mol
단동위원소 질량	208.01474225 g/mol
SMILES	O=C(O)c1ccc(C(F)(F)F)c(F)c1
InChIKey	HRIHSNPFVGMAKX-UHFFFAOYSA-N
PubChem CID	688293
EC No.	624-783-9
DTXSID	DTXSID30350863
현지명	3-플루오로-4-(트라이플루오로메틸)벤조산

화학 및 물리적 성질

XLogP	2.4
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	6
회전 가능 결합 수	1
무거운 원자 수	14
형식 전하	0
복잡도	226
녹는점	174-179 °C (lit.)
끓는 점	251℃
밀도	1.489
인화점	106℃
저장 조건	Sealed in dry,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
pKa(산도 계수)	3.35±0.10(Predicted)
물리적 상태	고체
색상	흰색에서 황백색까지
InChI	InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey	HRIHSNPFVGMAKX-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1

화학적 성질

White to off-white crystalline powder

안전 및 규제

GHS 분류	WarningH315 (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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
관세 코드	29163990
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
위험 등급	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

3-Fluoro-4-(trifluoromethyl)benzoic acid serves as a crucial building block in the synthesis of potassium channel openers used for the treatment of epilepsy. The potassium channel openers are synthesised by condensation reactions involving 3-fluoro-4-(trifluoromethyl)benzoic acid and aminopyridine.