1-(4-Methoxyphenyl)ethanamine

HCID 238181CAS 6298-96-0

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Grundinformationen

Standard-SMILES: COc1ccc(C(C)N)cc1
InChIKey: JTDGKQNNPKXKII-UHFFFAOYSA-N
Summenformel: C9H13NO
Durchschnittliche Molmasse: 151,21 g/mol
Monoisotopische Masse: 151,09971404

Namen und Bezeichner

Bevorzugter Name: 1-(4-Methoxyphenyl)ethanamine
IUPAC: 1-(4-methoxyphenyl)ethanamine
Englischer Name: 1-(4-Methoxy-phenyl)-ethylamine
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

1-(4-methoxyphenyl)ethanaminealpha-Methyl-4-methoxybenzylamineNSC-424426GC7UU4LDV4-Methoxy-alpha-methylbenzenemethanaminealpha-Methyl-4-methoxybenzenemethanamineDTXSID20285599Benzylamine, p-methoxy-alpha-methyl-P-METHOXY-.ALPHA.-METHYLBENZYLAMINEbenzenemethanamine, 4-methoxy-alpha-methyl-EC 700-847-2NSC 42442

Weitere Namen anzeigen

1-(4-methoxyphenyl)ethan-1-amineNSC42442AKOS B006177AKOS BC-09841-ANISYLETHYLAMINETIMTEC-BB SBB007015ART-CHEM-BB B0061771-(4-Methoxypheny)ethylamine1-(P-METHOXYPHENYL)ETHYLAMINE

RefChem:425791DTXCID90236750P-METHOXY-ALPHA-METHYLBENZYLAMINE.ALPHA.-METHYL-4-METHOXYBENZYLAMINE(+-)-1-(4-METHOXYPHENYL)ETHYLAMINEBenzenemethanamine, 4-methoxy-.alpha.-methyl-(+-)-ALPHA-(P-METHOXYPHENYL)ETHYLAMINE(+-)-P-METHOXY-ALPHA-METHYLBENZYLAMINE

Datenbank-Bezeichner

CAS: 6298-96-0
PubChem CID: 238181
DTXSID: DTXSID20285599
UNII: 6GC7UU4LDV
EC Number: 700-847-2
Nikkaji: J450.682K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 108

Physikochemische Eigenschaften

Siedepunkt: 129 · 129-132 °C(Press: 25 Torr)
Dichte: 1.0308 g/cm3 · 1.0308 g/cm3
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.29 · 9.29±0.10(Predicted)
InChI: InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3
InChIKey: JTDGKQNNPKXKII-UHFFFAOYSA-N
SMILES: C1(C(N)C)C=CC(OC)=CC=1
CAS Datenbank: 6298 · 6298-96-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (72.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (73.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H412 (72.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 146 reports by companies from 6 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

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10034

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1B (100%)；Skin Sens. 1A (72.6%)；Eye Dam. 1 (73.3%)；Aquatic Chronic 3 (72.6%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10034

Sicherheitsdaten

risk_code: 22-34
hazard_code: Xi,C
safety_code: 26-36/37/39-45
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden1-(4-methoxy-phenyl)-ethylamine is useful as chiral resolving agent, chiral auxiliary, chiral base and catalyst for asymmetric synthesis.