2,4-Dimethoxybenzylamine

HCID 597250CAS 20781-20-8

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Grundinformationen

Standard-SMILES: COc1ccc(CN)c(OC)c1
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Namen und Bezeichner

Bevorzugter Name: 2,4-Dimethoxybenzylamine
IUPAC: (2,4-dimethoxyphenyl)methanamine
Englischer Name: 2,4-Dimethoxybenzylamine
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

2,4-Dimethoxybenzylamine20781-20-8DTXSID30174869RefChem:443699DTXCID6097360672-586-1(2,4-Dimethoxyphenyl)methanamineBenzenemethanamine, 2,4-dimethoxy-2,4-dimethoxybenzyl amine1-(2,4-dimethoxyphenyl)methanamineMFCD000523932,4-Dimethoxy benzylamine

Weitere Namen anzeigen

DMBNH22,4-DimethyloxybenzylamineAURORA KA-7637RARECHEM AL BW 0153RARECHEM AL BW 03482,4-Dimethoxybenzyla2,4-Dimethoxybenzylamin2, 4-dimethoxybenzoylamine

EN300-34182(2,4-dimethoxyphenyl)methylamine2, 4-Dimethoxybenzylamine2,4-Dimethoxybenzenemethanamine2,4dimethoxybenzylamine2,4-dimethoxylbenzylamine2,4-dimethyoxybenzylamine2,4-dimethoxy-benzylamine

Datenbank-Bezeichner

CAS: 20781-20-8
PubChem CID: 597250
DTXSID: DTXSID30174869
EC Number: 672-586-1
Nikkaji: J134.909K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Siedepunkt: 95 °C0.2 · 95 °C0.2 mm Hg(lit.)
Dichte: 1.113 g/mL · 1.113 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.549(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Liquid
pka: 9.39 · 9.39±0.10(Predicted)
Farbe: Clear colorless to slightly yellow
InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3
InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N
SMILES: C1(CN)=CC=C(OC)C=C1OC
CAS Datenbank: 20781 · 20781-20-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29222990
RTECS-Nr.: DP4430000
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4-Dimethoxybenzylamine is an amine nucleophile used to investigate the 1,4- reactivity of 5-bromo-2-indene-1-one. It may be used in the following studies: As an ammonia equivalent in the concise synthesis of a series of 2,4,5-trisubstituted oxazoles, via a tandem Ugi/Robinson-Gabriel reaction sequence.Total synthesis of (-)-muraymycin (MRY) D2 and its epimer, the antibacterial nucleoside natural product. Two-step synthesis of amide derivatives of uracil polyoxin C (UPOC) methyl ester using the Ugi reaction. Synthesis of N-hydroxythiourea.Synthesis of anti-HIV-1 agents.