(3-Aminophenyl)acetic acid

HCID 571807CAS 14338-36-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Nc1cccc(CC(=O)O)c1
InChIKey: XUSKZLBLGHBCLD-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: (3-Aminophenyl)acetic acid
IUPAC: 2-(3-aminophenyl)acetic acid
Englischer Name: 3-Aminophenylacetic acid
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

3-Aminophenylacetic acid(3-aminophenyl)acetic acidDTXSID80931848RefChem:399895DTXCID001360550604-350-014338-36-42-(3-aminophenyl)acetic acidBenzeneacetic acid, 3-amino-MFCD000750583-Aminobenzeneacetic acid3-amino-phenylacetic acid

Weitere Namen anzeigen

METHYL 3-AMINOPHENYLACETATE Hydrochloride3-Amino-benzeneacetic Acid3-(Carboxymethyl)aniline(m-Aminophenyl)acetic Acid2-(3-Aminophenyl)acetic Aci3-Aminophenylacetic acid 97%3-AMinophenylacetic acid, 95+%

SCHEMBL166538(3-Amino-phenyl)-acetic acidSTR02666CL8768AKOS000299628SY005117AE-562/43460501CHEMBL535865

Datenbank-Bezeichner

CAS: 14338-36-4
PubChem CID: 571807
DTXSID: DTXSID80931848
ChEMBL: CHEMBL1188282、CHEMBL535865
EC Number: 604-350-0
Nikkaji: J81.752J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-150 °C (lit.)
Siedepunkt: 349.8 · 349.8±17.0 °C(Predicted)
Dichte: 1.268 · 1.268±0.06 g/cm3(Predicted)
storage temp.: -20 °C · glass bottle, -20°C Freezer
Löslichkeit: DMSO, Methanol, Water
pka: 4.08 · 4.08±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light yellow
Stabilität: Light Sensitive
Major Application: peptide synthesis
InChI: InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey: XUSKZLBLGHBCLD-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(N)=C1
CAS Datenbank: 14338 · 14338-36-4(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Aminophenylacetic acid (14338-36-4)

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 (100%): 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 41 reports by companies from 4 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.