Methyl-5-chloranthranilat

Methyl 2-amino-5-chlorobenzoate

HCID 78878CAS 5202-89-1

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(Cl)ccc1N
InChIKey: IGHVUURTQGBABT-UHFFFAOYSA-N
Summenformel: C8H8ClNO2
Durchschnittliche Molmasse: 185,61 g/mol
Monoisotopische Masse: 185,0243562

Namen und Bezeichner

Bevorzugter Name: Methyl 2-amino-5-chlorobenzoate
IUPAC: methyl 2-amino-5-chlorobenzoate
Lokaler Name: Methyl-5-chloranthranilat
Englischer Name: Methyl 5-chloroanthranilate
Summenformel: C8H8ClNO2
Molmasse: 185.61

Namen und Synonyme

Methyl 2-amino-5-chlorobenzoateMethyl 5-chloroanthranilateBenzoic acid, 2-amino-5-chloro-, methyl esterAnthranilic acid, 5-chloro-, methyl esterEINECS 225-992-4Methyl-5-chloroanthranilateDTXSID90199992RefChem:157292DTXCID50122483225-992-4IGHVUURTQGBABT-UHFFFAOYSA-N5202-89-1

Weitere Namen anzeigen

RARECHEM AL BF 15162-Amino-5-chlorobenzoic2-aMino-5-chlorobenzoateMethyl-5-chloranthranilat2-amino-5-chlorobenzate esterMethyl5-Chloroanthranilate>2-Amino-5-chloromethyl benzoateMETHYL-5-CHLORO-2-AMINOBENZOATE

Methyl2-amino-5-chlorobenzoate2-Amino-5-chlorobenzoic Acid Methyl EsterMFCD000078375-Chloroanthranilic Acid Methyl Estermethyl 2-amino-5-chloro-benzoateUKY5UG6NDXmethyl 5-chloro-anthranilateBIDD:GT0588

Datenbank-Bezeichner

CAS: 5202-89-1
PubChem CID: 78878
DTXSID: DTXSID90199992
UNII: UKY5UG6NDX
EC Number: 225-992-4
Nikkaji: J80.974H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-68 °C (lit.)
Siedepunkt: 168 · 168-170 °C/22 mmHg (lit.)
Dichte: 1.2797 · 1.2797 (rough estimate)
Brechungsindex: 1.556 · 1.5560 (estimate)
Flammpunkt: 168 · 168-170°C/1mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystals or Crystal Powder
pka: 1.76 · 1.76±0.10(Predicted)
Farbe: Cream to beige-brown
BRN: 1072894 · 1072894
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey: IGHVUURTQGBABT-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Cl)=CC=C1N
CAS Datenbank: 5202 · 5202-89-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2-amino-5-chloro-, methyl ester(5202-89-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

VerwendenMethyl 2-Amino-5-chlorobenzoate is a building block that has been used as a reactant for the preparation of bacterial RNA polymerase inhibitors.