4-Amino-3-fluorobenzoic acid

HCID 9971CAS 455-87-8

기본 정보

표준 SMILES: Nc1ccc(C(=O)O)cc1F
InChIKey: JSKXHTHMCCDEGD-UHFFFAOYSA-N
분자식: C7H6FNO2
평균 분자량: 155.13 g/mol
단동위원소 질량: 155.03825665

이름 및 식별자

우선 이름: 4-Amino-3-fluorobenzoic acid
IUPAC: 4-amino-3-fluorobenzoic acid
영어명: 4-AMINO-3-FLUOROBENZOIC ACID
분자식: C7H6FNO2
분자량: 155.13

이름 및 동의어

4-Amino-3-fluorobenzoic acidBENZOIC ACID, 4-AMINO-3-FLUORO-NSC 25758EINECS 207-250-1BRN 2717314DTXSID701965403-14-00-01153 (Beilstein Handbook Reference)RefChem:97735DTXCID10119031207-250-1455-87-8MFCD01660374

이름 더 보기

BUTTPARK 44\09-604-AMINO-3-FLUOROBENZ4-Amino-3-Fluorobenzoic3-fluoro-4-aminobenzoate4-Carboxy-2-fluoroaniline4-amino-3-fluoro-benzoicaci

4-Amino-3-fluoro-benzoic acid4-amino-3-fluorobenzenecarboxylic acid3-fluoro-4-aminobenzoic acid4-AMINO-3-FLUOROBENZOICACIDNSC25758WLN: ZR BF DVQSCHEMBL97816CHEMBL3278369

데이터베이스 식별자

CAS: 455-87-8
PubChem CID: 9971
DTXSID: DTXSID70196540
ChEMBL: CHEMBL3278369
EC Number: 207-250-1
Nikkaji: J73.840I

물성

구조 계산 물성

XLogP: 1
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

실험 및 물리화학적 성질

LogP1.41

물리화학적 성질

녹는점: 215 · 215-218°C
끓는 점: 320.8 · 320.8±27.0 °C(Predicted)
밀도: 1.43 · 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
산도 계수 (pKa): 4.52 · 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

GHS Classification · 4건

Warning

H315 (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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

rtecs: DG2525000
HS 번호: 2922498590
hazard_code: Xi
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도4-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].