3-Amino-p-anissaeure

3-Amino-4-methoxybenzoic acid

HCID 17823CAS 2840-26-8

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)cc1N
InChIKey: FDGAEAYZQQCBRN-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-methoxybenzoic acid
IUPAC: 3-amino-4-methoxybenzoic acid
Lokaler Name: 3-Amino-p-anissaeure
Englischer Name: 3-Amino-4-methoxybenzoic acid
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

3-Amino-4-methoxybenzoic acid3-Amino-p-anisic acidDTXSID709510702840-76-8RefChem:497290DTXCID501379203220-634-32840-26-83-amino-4-methoxy-benzoic acid3-Amino-4-anisic acidMFCD00002521p-Anisic acid, 3-amino-

Weitere Namen anzeigen

3-Aminoanisic acidAmino-p-Anisic AcidLABOTEST-BB LT011385833-AMINO-METHOXY BENZOIC ACID3-amino-4-methoxy-benzoicaci3-Amino-4-methoxylbenzoic acid

BENZOIC ACID, 3-AMINO-4-METHOXY-3-Amino-4-methoxybenzoicacid5-Carboxy-2-methoxyanilineKyselina 3-amino-4-methoxybenzoova3-Amino-4-methoxybenzoic3-amino 4-methoxy benzoic acidCS-W017841SY046669

Datenbank-Bezeichner

CAS: 2840-26-8、2840-76-8
PubChem CID: 17823
DTXSID: DTXSID70951070
EC Number: 220-634-3
Nikkaji: J12.593H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 72,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 208 · 208-210 °C(lit.)
Siedepunkt: 295.73 °C · 295.73°C (rough estimate)
Dichte: 1.2917 · 1.2917 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 4.69 · 4.69±0.10(Predicted)
Farbe: White to Gray to Brown
Wasserlöslichkeit: Soluble in water.
Major Application: peptide synthesis
InChI: InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey: FDGAEAYZQQCBRN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C(N)=C1
CAS Datenbank: 2840 · 2840-26-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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.