2-Amino-6-fluorobenzoic acid

HCID 521142CAS 434-76-4

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Grundinformationen

Standard-SMILES: Nc1cccc(F)c1C(=O)O
InChIKey: RWSFZKWMVWPDGZ-UHFFFAOYSA-N
Summenformel: C7H6FNO2
Durchschnittliche Molmasse: 155,13 g/mol
Monoisotopische Masse: 155,03825665

Überblick

2-Amino-6-fluorobenzoic acid is an aminobenzoic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Amino-6-fluorobenzoic acid
IUPAC: 2-amino-6-fluorobenzoic acid
Englischer Name: 2-Amino-6-fluorobenzoic acid
Summenformel: C7H6FNO2
Molmasse: 155.13

Namen und Synonyme

2-Amino-6-fluorobenzoic acid434-76-4DTXSID609630066-FABA cpdRefChem:85312DTXCID301456700627-707-26-Fluoroanthranilic acidAnthralic acid, 6-fluoro-benzoic acid, 2-amino-6-fluoro-MFCD000677816-fluoroanthranilate

Weitere Namen anzeigen

BUTTPARK 44\01-59TIMTEC-BB SBB006549RARECHEM AL BO 02792-Amino-6-Fluorobenzoic2-amino-6-fluorobenzoate6-FluoroanthranilicAcid>2-aMino-6-flourobenzoicacid

2-amino-6-fluoro-benzoic acid2-Azanyl-6-Fluoranyl-Benzoic Acid6-FABA2-Amino-6-fluorobenzoicacid2-amino-6-luorobenzoic acid6-amino-2-fluorobenzoic acidSCHEMBL283962AC-3438

Datenbank-Bezeichner

CAS: 434-76-4
PubChem CID: 521142
DTXSID: DTXSID60963006
ChEMBL: CHEMBL4453722
ChEBI: CHEBI:194591
EC Number: 627-707-2
Nikkaji: J2.644.483G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 167 · 167-169 °C (lit.)
Siedepunkt: 223.67 °C · 223.67°C (rough estimate)
Dichte: 1.3021 · 1.3021 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
pka: 4.01 · 4.01±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to brown
BRN: 3540926 · 3540926
Major Application: peptide synthesis
InChI: InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey: RWSFZKWMVWPDGZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC=C1N
CAS Datenbank: 434 · 434-76-4(CAS DataBase Reference)
NIST chemische Informationen: 6 · Anthralic acid, 6-fluoro-(434-76-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenUsed in the synthesis of a novel benzamide with potent neuroleptic activity. 5- fluoro-2-methyl-3,l-benzoxazin-4-one was obtained from 2-amino-6-fluorobenzoic acid. The condensation of 2-amino-6-fluorobenzoic acid methyl ester and (4-fluorophenyl) acetyl chloride with N,N-dimethylamino-4-pyridine in CH 2 Cl 2 to give 2-fluoro-6-[2-(4-fluoro-phenyl)-acetylamino]-benzoic acid methyl ester in 61% yield. 2 Amino 6 fluorobenzoic acid is another easily ac cessible synthon for construction of monofluorinated heterocycles. Reactions of 2,3,4,6-tetra-O-acetyl-n-D_glucopyranosyl bromide (2) with p-hydroxybenzaldehyde, trifluoromethyl and fluoro substi- tuted aniline and 2-amino-6-fluorobenzoic acid gave lO-(Pformyl- pheny1)-2,3,4,6-tetra-O-acetyl-(3-D-glucopyranoside. 2-Fluoro-6-iodobenzoic acid,a loose white crystal,was synthesized by using 2-amino-6-fluorobenzoic acid as the starting material.