3-Methoxy-N,N-dimethylbenzenamine

HCID 139977

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Basic information

CAS: 15799-79-8
Standard SMILES: COc1cccc(N(C)C)c1
InChIKey: MOYHVSKDHLMMPS-UHFFFAOYSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: 3-Methoxy-N,N-dimethylbenzenamine
IUPAC: 3-methoxy-N,N-dimethylaniline
English name: 3-Dimethylaminoanisole
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 114

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Positive

3.89

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Boiling point: 113 · 113-114 °C (6 mmHg)
Density: 1.031 · 1.031
refractive index: 1.5575 · 1.5575-1.5595
Flash point: 113 · 113-114°C/6mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: clear liquid
pka: 4 · 4+-.0.10(Predicted)
color: White to Yellow to Green
Specific Gravity: 1.03 · 1.03
Water Solubility: 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 DataBase Reference: 15799 · 15799-79-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Methoxy-N,N-dimethylbenzenamine(15799-79-8)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331
Precautionary statements: 261 · P261-P280h-P304+P340-P311a-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37/39-26-23
RIDADR: 2810 · 2810
WGK Germany: 3 · WGK 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2922290090 · 2922290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralSkin · Acute Tox. 4 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
ridadr: 2810
hs_code: 2922290090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 36/37/39-26-23
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302-H312-H331
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
Precautionary statements: P261-P280h-P304+P340-P311a-P405-P501a

Chemistry & industry

Applications

UsesN,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.