3,4-Difluorobenzoic acid

Benzoic acid, 3,4-difluoro- · NSC 190686 · TIMTEC-BB SBB006721 · RARECHEM AL BO 0269 · 3,4-Difluorobenzoic · 3,4-Difluorbenzoesure · 3,4-Difluorbenzoicacid · 3,4-Difuorobenzoic acid

https://huagongshe.com/ko/chemical/99166

식별자 및 물리적 특성

CAS No.	455-86-7
분자식	C7H4F2O2
평균 분자량	158.1 g/mol
단동위원소 질량	158.01793581 g/mol
SMILES	O=C(O)c1ccc(F)c(F)c1
InChIKey	FPENCTDAQQQKNY-UHFFFAOYSA-N
PubChem CID	99166
EC No.	207-249-6
DTXSID	DTXSID60196539

화학 및 물리적 성질

XLogP	1.8
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	161
물질 분류	Other Classes -> Benzoic Acid Derivatives
Physical Description	White crystalline powderOdorless[Alfa Aesar MSDS]
녹는점	120-122 °C(lit.)
끓는 점	257.0±20.0 °C(Predicted)
밀도	1.3486 (estimate)
저장 조건	Sealed in dry,Room Temperature
용해도	클로로포름(약간 용해됨), 메탄올(약간 용해됨)
pKa(산도 계수)	3.80±0.10(Predicted)
물리적 상태	고체
색상	하얀색
용해도	냉수에 약간 용해됨
BRN	2085848
InChI	InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey	FPENCTDAQQQKNY-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(F)C(F)=C1
NIST	3,4-Difluorobenzoic acid(455-86-7)
EPA	Benzoic acid, 3,4-difluoro- (455-86-7)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류	WarningH302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.3,4-Difluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	A skin and strong eye irritant[Alfa Aesar MSDS]
Hazard Classes and Categories	Acute Tox. 4 (83.7%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29163900
위험 문구(R)	22-36/37/38
위험 표시	Xn
안전 문구(S)	26-37/39
기존화학 물질	KE-10543
위험 등급	Eye Irrit. 2Skin Irrit. 2
저장 분류	11 - Combustible Solids

용도

3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.

일반 설명

Ultra-trace determination of 3,4-difluorobenzoic acid in aqueous reservoir fluids has been reported using solid-phase extraction in combination with GC-MS.