4-Amino-3-fluorobenzoic acid

NSC 25758 · BUTTPARK 44\09-60 · 4-AMINO-3-FLUOROBENZ · 4-Amino-3-Fluorobenzoic · 3-fluoro-4-aminobenzoate · 4-Carboxy-2-fluoroaniline · 4-amino-3-fluoro-benzoicaci · 3-FLUORO-4-AMINOBENZOIC ACID

https://huagongshe.com/ko/chemical/9971

식별자 및 물리적 특성

CAS No.	455-87-8
분자식	C7H6FNO2
평균 분자량	155.13 g/mol
단동위원소 질량	155.03825665 g/mol
SMILES	Nc1ccc(C(=O)O)cc1F
InChIKey	JSKXHTHMCCDEGD-UHFFFAOYSA-N
PubChem CID	9971
ChEMBL	CHEMBL3278369
EC No.	207-250-1
DTXSID	DTXSID70196540

화학 및 물리적 성질

XLogP	1
극성 표면적	63.3
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	163
LogP(분배 계수)	1.41
녹는점	215-218°C
끓는 점	320.8±27.0 °C(Predicted)
밀도	1.430±0.06 g/cm3(Predicted)
저장 조건	Keep in dark place,Inert atmosphere,Room temperature
용해도	에 용해됨뜨거운 물
물리적 상태	가는 바늘 결정체
pKa(산도 계수)	4.52±0.10(Predicted)
색상	White to Light yellow to Light orange
InChIKey	JSKXHTHMCCDEGD-UHFFFAOYSA-N

화학적 성질

Fine Needles

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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
RTECS 번호	DG2525000
관세 코드	2922498590
위험 표시	Xi
위험 등급	IRRITANT

용도

4-Amino-3-fluorobenzoic acid serves as a synthetic precursor for the preparation of 3-fluoro-4-acetamidobenzoic acid via acetylation with acetic anhydride, and reacts with 2-ethylbutyryl chloride to yield 4-(2-ethyl-butyramido)-3-fluorobenzoic acid. Its reaction with 1-piperidinecarbonyl chloride produces either piperidino aryl anhydride or N-aroyl-piperidine, depending on the workup conditions. In the synthesis of benzothiazole derivatives, it condenses with 2-aminothiophenol in polyphosphoric acid to generate 2-(4-amino-3-fluorophenyl)benzothiazole. Additionally, it functions as a monotopic linker in the construction of the metal-organic framework B-MV-PCN-521-R[4-8].