Methyl 3-Amino-4-chlorobenzoate

HCID 593055CAS 40872-87-5

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Cl)c(N)c1
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
Summenformel: C8H8ClNO2
Durchschnittliche Molmasse: 185,61 g/mol
Monoisotopische Masse: 185,0243562

Namen und Bezeichner

Bevorzugter Name: Methyl 3-Amino-4-chlorobenzoate
IUPAC: methyl 3-amino-4-chlorobenzoate
Englischer Name: Methyl 3-amino-4-chlorobenzoate
Summenformel: C8H8ClNO2
Molmasse: 185.61

Namen und Synonyme

Methyl 3-amino-4-chlorobenzoate40872-87-5DTXSID10343910RefChem:157440DTXCID40294986676-158-5LOCJPOYKBUUVKU-UHFFFAOYSA-N3-Amino-4-chlorobenzoic Acid Methyl EsterMFCD034705333-Amino-4-Chlorobenzoic Acid Methylesterbenzoic acid, 3-amino-4-chloro-, methyl estermethyl 3-amino-4-chloro-benzoate

Weitere Namen anzeigen

Methyl 3-Amino-4-chlorobenzeneMETHYL, 4-CHLORO-3-AMINOBENZOATEMethyl3-Amino-4-chlorobenzoate>3-amino-4-chloro-2-methylbenzoateAmino chlorobenzoic acid methyl esterMethyl 3-AMino-4-chlorobenzoate, 98.0%(GC&T

Intedanib Impurity 5METHYL3-AMINO-4-CHLOROBENZOATEGEW7YM92C4SCHEMBL51589IFLab1_001610SCHEMBL30391548Methyl 4-chloro-3-aminobenzoate2-Chloro-5-methoxycarbonylaniline

Datenbank-Bezeichner

CAS: 40872-87-5
PubChem CID: 593055
DTXSID: DTXSID10343910
UNII: GEW7YM92C4
EC Number: 676-158-5
Nikkaji: J62.006H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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: 83 °C · 83 °C
Siedepunkt: 292.1 · 292.1±20.0 °C(Predicted)
Dichte: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: crystalline powder
pka: 1.51 · 1.51±0.10(Predicted)
Farbe: Pale lemon/gold
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C(N)=C1
CAS Datenbank: 40872 · 40872-87-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；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.