3,4,5-Trimethoxybenzylamin

3,4,5-Trimethoxybenzylamine

HCID 87736CAS 18638-99-8

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Grundinformationen

Standard-SMILES: COc1cc(CN)cc(OC)c1OC
InChIKey: YUPUSBMJCFBHAP-UHFFFAOYSA-N
Summenformel: C10H15NO3
Durchschnittliche Molmasse: 197,23 g/mol
Monoisotopische Masse: 197,10519334

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trimethoxybenzylamine
IUPAC: (3,4,5-trimethoxyphenyl)methanamine
Lokaler Name: 3,4,5-Trimethoxybenzylamin
Englischer Name: 3,4,5-Trimethoxybenzylamine
Summenformel: C10H15NO3
Molmasse: 197.23

Namen und Synonyme

3,4,5-Trimethoxybenzylamine18638-99-8(3,4,5-Trimethoxyphenyl)methanamineBenzenemethanamine, 3,4,5-trimethoxy-5DZ6S2AB35EINECS 242-468-0NSC-1013363,4,5-TRIMETHOXYBENZENEMETHANAMINEDTXSID10171891NSC 1013363,4,5-TRIMETHOXYPHENYLMETHYLAMINERefChem:90937

Weitere Namen anzeigen

AKOS BBS-00002737RARECHEM AL BW 00203,4,5-TRIMETHOXYBENZYLAMINE HCL3,4,5-Trimethoxybenzylamine 98%3,4,5-Trimethoxybenzylamine,96%3,4,5-TRIMETHOXYBENZYLAMINE, ~98%3,4,5-Trimethoxybenzylamine, 96.5%

DTXCID8094382242-468-0InChI=1/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3HYUPUSBMJCFBHAP-UHFFFAOYSA-N1-(3,4,5-trimethoxyphenyl)methanamineMFCD00017150F2167-0160(3,4,5-trimethoxyphenyl)methylamine

Datenbank-Bezeichner

CAS: 18638-99-8
PubChem CID: 87736
DTXSID: DTXSID10171891
UNII: 5DZ6S2AB35
EC Number: 242-468-0
Nikkaji: J222.259K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 53,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 227 · 227-229 °C(Solv: N,N-dimethylformamide (68-12-2))
Siedepunkt: 121 °C/0.05 · 121 °C/0.05 mmHg (lit.)
Dichte: 1.155 g/mL · 1.155 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.548(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.25 · 9.25±0.10(Predicted)
Aggregatzustand: Liquid
Wichte: 1.155 · 1.155
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 1107570 · 1107570
InChI: 1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
InChIKey: YUPUSBMJCFBHAP-UHFFFAOYSA-N
SMILES: COc1cc(CN)cc(OC)c1OC
CAS Datenbank: 18638 · 18638-99-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (87.2%)

Sicherheitsdaten

wgk: 3
ridadr: 2735
hs_code: 29222990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,C
hazard_note: Corrosive
safety_code: 26-37/39-36/37/39
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3