4-Chloranthranilsaeure

2-Amino-4-chlorobenzoic acid

HCID 66646CAS 89-77-0

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Grundinformationen

Standard-SMILES: Nc1cc(Cl)ccc1C(=O)O
InChIKey: JYYLQSCZISREGY-UHFFFAOYSA-N
Summenformel: C7H6ClNO2
Durchschnittliche Molmasse: 171,58 g/mol
Monoisotopische Masse: 171,00870611

Überblick

2-Amino-4-chlorobenzoic acid is an aminobenzoic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Amino-4-chlorobenzoic acid
IUPAC: 2-amino-4-chlorobenzoic acid
Lokaler Name: 4-Chloranthranilsaeure
Englischer Name: 2-Amino-4-chlorobenzoic acid
Summenformel: C7H6ClNO2
Molmasse: 171.58

Namen und Synonyme

2-Amino-4-chlorobenzoic acid89-77-04-Chloroanthranilic acidAnthranilic acid, 4-chloro-G55K85R12HNSC-17188DTXSID802374734CABA cpdRefChem:521916DTXCID80159964201-938-5Benzoic acid, 2-amino-4-chloro-

Weitere Namen anzeigen

2,4-ACBALR-812-Amino-4-chLRARECHEM AL BO 04002-Amino-4-chlorobenz4-chloro-2-aMino acid4-Chloro-2-Aminobenzoic4-chloro-anthranilicaci

MFCD000077784-Chloro anthranilic acid2-amino-4-chloro-benzoic acid4-chloro-2-aminobenzoic acid4-Chloroanthranil acidMefatinib Impurity 1EINECS 201-938-5BRN 0743349

Datenbank-Bezeichner

CAS: 89-77-0
PubChem CID: 66646
DTXSID: DTXSID80237473
ChEBI: CHEBI:194581
UNII: G55K85R12H
EC Number: 201-938-5
Nikkaji: J4.307I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 231 · 231-233 °C (lit.)
Siedepunkt: 250 °C · 250°C (rough estimate)
Dichte: 1.3246 · 1.3246 (rough estimate)
Brechungsindex: 1.556 · 1.5560 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 1 mol/L · almost transparency in 1mol/L NaOH
pka: 4.71 · 4.71±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Beige to light brown
Wasserlöslichkeit: slightly soluble
BRN: 743349 · 743349
Major Application: peptide synthesis
InChI: InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
InChIKey: JYYLQSCZISREGY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1N
CAS Datenbank: 89 · 89-77-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Amino-4-chlorobenzoic acid(89-77-0)

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 56 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 08-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25781

Benzoic acid, 2-amino-4-chloro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
RTECS-Nr.: DG1570000
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Amino-4-chlorobenzoic acid serves as the ligand L in the solvothermal synthesis of the terbium complex [Tb(L)2(H2O)3·H2O], which exhibits bright yellow-green luminescence[1]. 2-Amino-4-chlorobenzoic acid (2-A-4-CBA), acting as the first ligand, combines with 1,10-phenanthroline, the second ligand, to form the neodymium ternary complex Eu(2-A-4-CBA)₃phen. The compound is dissolved in ethanol to serve as a reference standard in thin layer chromatography (TLC) for detecting unreacted ligands in synthesized complexes[2].