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CAS No.: | 135-77-3 |
---|---|
Name: | 1,2,4-Trimethoxybenzene |
Article Data: | 48 |
Molecular Structure: | |
Formula: | C9H12O3 |
Molecular Weight: | 168.192 |
Synonyms: | Benzene,1,2,4-trimethoxy-;TMB 124;EPA Pesticide Chemical Code 040515;1,2,4-Trimethoxy Benzene; |
EINECS: | 205-219-7 |
Density: | 1.041 g/cm3 |
Melting Point: | 19 - 21oC |
Boiling Point: | 247 °C at 760 mmHg |
Flash Point: | 77.9 °C |
Solubility: | Not miscible in water. |
Appearance: | clear light yellow to yellow-brown liquid |
Hazard Symbols: | Xi |
Safety: | 23-24/25 |
PSA: | 27.69000 |
LogP: | 1.71240 |
Conditions | Yield |
---|---|
Stage #1: 1,2,4-triacetoxybenzene With methanol; potassium hydroxide at 40℃; for 0.133333h; Inert atmosphere; Stage #2: dimethyl sulfate With potassium carbonate at 60℃; for 0.5h; pH=8.5; Reagent/catalyst; Inert atmosphere; | 99.4% |
With methanol; sodium hydroxide | |
Alkaline aq. solution; |
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran at 20℃; for 12h; | 99% |
With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; for 16h; Inert atmosphere; | 96% |
With sodium hydroxide |
Conditions | Yield |
---|---|
With methanol; Methyl formate; copper(l) chloride at 115℃; for 2h; Autoclave; Green chemistry; | 98% |
Conditions | Yield |
---|---|
Stage #1: 3,4-dimethoxyphenol With potassium carbonate In acetone at 40 - 45℃; for 1h; Inert atmosphere; Stage #2: methyl iodide In acetone for 7h; Reflux; Inert atmosphere; | 97% |
With n-butyllithium In tetrahydrofuran at 0℃; |
Conditions | Yield |
---|---|
With magnesium oxide In N,N-dimethyl-formamide at 170℃; for 0.5h; Microwave irradiation; Green chemistry; | 96% |
Conditions | Yield |
---|---|
With potassium hydroxide In dimethyl sulfoxide | 95% |
Conditions | Yield |
---|---|
With potassium hydroxide for 1.5h; Heating; | 90% |
Conditions | Yield |
---|---|
With trifluoroacetic acid In water at 80℃; for 0.5h; Diels-Alder Cycloaddition; | A 90% B n/a |
1,2,4-trimethoxy-benzene
Conditions | Yield |
---|---|
With trifluoroacetic acid; palladium(II) trifluoroacetate In dimethyl sulfoxide at 70℃; | 55% |
Stage #1: 2,4,5-trimethoxybenzoic acid potassium salt With palladium(II) trifluoroacetate In dimethyl sulfoxide at 80℃; for 0.5h; Stage #2: With trifluoroacetic acid In dimethyl sulfoxide at 70℃; | 55% |
N-acetylindole
sodium 2,4,5-trimethoxybenzoate
A
1,2,4-trimethoxy-benzene
B
2-(2',4',5'-trimethoxyphenyl)-N-acetylindole
C
2,2',4,4',5,5'-hexamethoxybiphenyl
Conditions | Yield |
---|---|
Stage #1: sodium 2,4,5-trimethoxybenzoate With palladium(II) trifluoroacetate In dimethyl sulfoxide at 80℃; for 0.5h; Inert atmosphere; Stage #2: N-acetylindole With dimethyl sulfoxide; propionic acid In 1,4-dioxane at 80℃; for 15h; Inert atmosphere; | A 51% B 13% C 11% |
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The molecular structure of 1,2,4-Trimethoxybenzene (CAS NO.135-77-3):
IUPAC Name: 1,2,4-Trimethoxybenzene
Molecular Weight: 168.18978 g/mol
Molecular Formula: C9H12O3
Density: 1.041 g/cm3
Boiling Point: 247 °C at 760 mmHg
Flash Point: 77.9 °C
Index of Refraction: 1.485
Molar Refractivity: 46.28 cm3
Molar Volume: 161.4 cm3
Surface Tension: 29.8 dyne/cm
Enthalpy of Vaporization: 46.45 kJ/mol
Vapour Pressure: 0.0413 mmHg at 25 °C
XLogP3: 2.1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 168.078644
MonoIsotopic Mass: 168.078644
Topological Polar Surface Area: 27.7
Heavy Atom Count: 12
Canonical SMILES: COC1=CC(=C(C=C1)OC)OC
InChI: InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
EINECS: 205-219-7
Product Categories: Aromatic Hydrocarbons (substituted) & Derivatives; Benzene derivates; Anisoles, Alkyloxy Compounds & Phenylacetates
1,2,4-Trimethoxybenzene (CAS NO.135-77-3) is used as pharmaceutical intermediates.
Hazard Codes: Xi
Safety Statements: 23-24/25
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: DC2770000
Hazard Note: Irritant
HS Code: 29093090
1,2,4-Trimethoxybenzene (CAS NO.135-77-3) is also named as AI3-20797 ; EPA Pesticide Chemical Code 040515 ; Benzene, 1,2,4-trimethoxy- ; 1,2,4-Trimethoxy Benzene . 1,2,4-Trimethoxybenzene (CAS NO.135-77-3) is clear light yellow to yellow-brown liquid.