3-Methoxy-N,N-dimethylbenzenamine

HCID 139977CAS 15799-79-8

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Grundinformationen

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

Namen und Bezeichner

Bevorzugter Name: 3-Methoxy-N,N-dimethylbenzenamine
IUPAC: 3-methoxy-N,N-dimethylaniline
Englischer Name: 3-Dimethylaminoanisole
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

15799-79-83-Methoxy-N,N-dimethylbenzenamineDTXSID00166337RefChem:1068138DTXCID60888283-Methoxy-N,N-dimethylaniline3-DimethylaminoanisoleN,N-Dimethyl-m-anisidineMFCD00051779Benzenamine, 3-methoxy-N,N-dimethyl-m-Methoxy- N,N-dimethylanilinSY049841

Weitere Namen anzeigen

Neostigmine Impurity 24m-(Dimethylamino)anisole3-DIMETHYLAMINOANISOLE 98%N,N-Dimethyl-m-anisidine,97%N,N-Dimethyl-m-anisidine >N,N-Dimethyl-3-methoxyanilinem-Methoxy-N,N-dimethylaniline

3-Methoxy-N,N-dimethylaniline, AldrichCPREN300-1703444(3-methoxyphenyl)dimethylamine3-Dimethylaminoa3-dimethylamino-anisoleSCHEMBL820669orb3030024SCHEMBL2538467

Datenbank-Bezeichner

CAS: 15799-79-8
PubChem CID: 139977
DTXSID: DTXSID00166337
EC Number: 677-877-7
Nikkaji: J148.692F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 12,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

Ionization Efficiency · 6 Einträge

Positive

3.89

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Siedepunkt: 113 · 113-114 °C (6 mmHg)
Dichte: 1.031 · 1.031
Brechungsindex: 1.5575 · 1.5575-1.5595
Flammpunkt: 113 · 113-114°C/6mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: clear liquid
pka: 4 · 4+-.0.10(Predicted)
Wichte: 1.03 · 1.03
Farbe: White to Yellow to Green
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 1423591 · 1423591
InChI: InChI=1S/C9H13NO/c1-10(2)8-5-4-6-9(7-8)11-3/h4-7H,1-3H3
InChIKey: MOYHVSKDHLMMPS-UHFFFAOYSA-N
SMILES: C1(N(C)C)=CC=CC(OC)=C1
CAS Datenbank: 15799 · 15799-79-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Methoxy-N,N-dimethylbenzenamine(15799-79-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 2810
hs_code: 2922290090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36/37/39-26-23
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1

Chemie und Industrie

Anwendungen

VerwendenN,N-Dimethyl-m-anisidine is a phenyl amide with antineoplastic and antibacterial properties. It can be used to produce C20H19NO4. It will need reagent tributyl orthoformate and solvent propan-2-ol with reaction time of 90 min.