m-Methoxyphenethylamin

3-Methoxyphenethylamine

HCID 74866CAS 2039-67-0

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Grundinformationen

Standard-SMILES: COc1cccc(CCN)c1
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
Summenformel: C9H13NO
Durchschnittliche Molmasse: 151,21 g/mol
Monoisotopische Masse: 151,09971404

Namen und Bezeichner

Bevorzugter Name: 3-Methoxyphenethylamine
IUPAC: 2-(3-methoxyphenyl)ethanamine
Lokaler Name: m-Methoxyphenethylamin
Englischer Name: 3-Methoxyphenethylamine
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

3-Methoxyphenethylamine2039-67-03-Methoxyphenylethylamine7WX5W6GM6FNSC-124706DTXSID10174327O-methyl-3-tyramineRefChem:503279DTXCID9096818218-017-92-(3-Methoxyphenyl)ethanamineBenzeneethanamine, 3-methoxy-

Weitere Namen anzeigen

2-(3-methoxyphenyl)-1-ethanamine3-MethoxyphenethyLRARECHEM AL BW 00543-Methoxyphenethylam3-Methoxyphenethyl aeXylose Impurity 13-13C

2-(3-Methoxyphenyl)ethylaminem-Methoxyphenethylamine2-(3-methoxyphenyl)ethan-1-amine2-(3-Methoxy-phenyl)-ethylaminem-MethoxyphenylethylaminePhenethylamine, m-methoxy-3-Methoxy-4-hydroxyphenylethylamineMFCD00008187

Datenbank-Bezeichner

CAS: 2039-67-0
PubChem CID: 74866
DTXSID: DTXSID10174327
ChEMBL: CHEMBL316698
UNII: 7WX5W6GM6F
EC Number: 218-017-9
Nikkaji: J50.060G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 106

Physikochemische Eigenschaften

Siedepunkt: 118 · 118-119 °C/6 mmHg (lit.)
Dichte: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.538(lit.)
Flammpunkt: 230 °F · >230 °F
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
Aggregatzustand: Liquid
pka: 9.96 · 9.96±0.10(Predicted)
Wichte: 1.04 · 1.04
Farbe: Yellow
Wasserlöslichkeit: Insoluble
BRN: 775202 · 775202
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
SMILES: C1(CCN)=CC=CC(OC)=C1
CAS Datenbank: 2039 · 2039-67-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Methoxyphenethylamine(2039-67-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.；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 Corr. 1B (97.8%)

Sicherheitsdaten

F: 34
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29222990
RTECS-Nr.: SH7835000
risk_code: 34
Toxizität: mouse,LDLo,intraperitoneal,230mg/kg (230mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATIONBEHAVIORAL: EXCITEMENT,Journal of Physiology. Vol. 76, Pg. 224, 1932.
hazard_code: C,Xi
safety_code: 26-36/37/39-45-27
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden3-Methoxyphenethylamine was used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction. It was also used in the synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.