CAS No.621-23-8,1,3,5-Trimethoxybenzene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	621-23-8
Name:	1,3,5-Trimethoxybenzene
Article Data:	114

Formula:	C₉H₁₂O₃
Molecular Weight:	168.192
Synonyms:	4-06-00-07362 (Beilstein Handbook Reference);Phloroglucinol trimethyl ether;Benzene, 1,3,5-trimethoxy-;1,3,5-Trimethoxybenzene (JAN);O,O,O-1,3,5-Trimethylresorcinol;
EINECS:	210-673-4
Density:	1.041 g/cm³
Melting Point:	50-53 °C(lit.)
Boiling Point:	257 °C at 760 mmHg
Flash Point:	85.6 °C
Solubility:	insoluble in water
Appearance:	white to cream crystalline powder
Hazard Symbols:	Xn; F
Risk Codes:	22-20/21/22
Safety:	24/25-36
Transport Information:	UN 1325
PSA:	27.69000
LogP:	1.71240

Synthetic route

: 7051-16-3
1-chloro-3,5-dimethoxybenzene

: C4H12BO4(1+)*K(1+)

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); tert-butyl XPhos In N,N-dimethyl-formamide at 100℃; Inert atmosphere;	100%

: 67-56-1
methanol

: 626-39-1
1,3,5-trisbromobenzene

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
Stage #1: methanol; 1,3,5-trisbromobenzene In toluene at 135℃; under 5320.36 Torr; for 0.75h; Stage #2: With triethylamine In toluene at 165℃; under 8360.56 Torr; for 11h; Temperature;	99.5%
With sodium methylate; copper(l) chloride In N,N-dimethyl-formamide at 100 - 110℃; for 6h;	90%

: 108-73-6
3,5-dihydroxyphenol

: 74-88-4
methyl iodide

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With potassium carbonate In acetone for 3h; Reflux;	99%
With potassium carbonate In acetone for 6h; Reflux;	80%
With methanol man troepfelt methylalkoholische Natriummethylatloesung hinzu;

: 570-02-5
2,4,6-trimethoxybenzoic acid

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With palladium(II) trifluoroacetate; trifluoroacetic acid In dimethyl sulfoxide; N,N-dimethyl-formamide at 70℃; for 24h;	99%
With [Rh(OH)(cod)]2; 1,3-bis-(diphenylphosphino)propane; water; sodium hydroxide In toluene at 120℃; for 18h; Inert atmosphere;	85%
With sodium persulfate; ethanol at 60℃; for 18h; Temperature; Time; Sealed tube; Green chemistry;	85%
With C40H42NO7PPdS In dichloromethane at 20℃; Schlenk technique;

A

B 2-(4'-(trifluoromethoxy)phenyl)-7-(trifluoromethoxy)naphthalene: 2-(4'-(trifluoromethoxy)phenyl)-7-(trifluoromethoxy)naphthalene

Conditions

Conditions	Yield
With trifluoroacetic acid In water at 80℃; for 0.5h; Diels-Alder Cycloaddition;	A n/a B 99%

: 35564-11-5
1,3,5-trimethoxybenzene-2,4,6-d3

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate; water In chloroform at 80℃; for 24h; Sealed tube;	98%
With acetic acid In hexane at 24.9℃; Kinetics; Thermodynamic data; Rate constant; other solvents; ΔH(activ.); -ΔS(activ.); ΔF(activ.).;

: 626-39-1
1,3,5-trisbromobenzene

: 124-41-4
sodium methylate

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With methanol; Methyl formate; copper(l) chloride at 115℃; for 2h; Autoclave; Green chemistry;	98%
With copper(I) chloride In N,N-dimethyl-formamide at 130℃; for 6h;	91%

: 1-(4'-fluorostyryl)-2,4,6-trimethoxybenzene

A: 621-23-8
1,2,3-trimethoxybenzene

B: 2-(4'-fluorophenyl)-7-fluoronaphthalene

Conditions

Conditions	Yield
With trifluoroacetic acid In water at 80℃; for 0.5h; Diels-Alder Cycloaddition;	A n/a B 98%

: (E)-1-(4'-iodostyryl)-2,4,6-trimethoxybenzene

A: 621-23-8
1,2,3-trimethoxybenzene

B: 2-(4'-iodophenyl)-7-iodonaphthalene

Conditions

Conditions	Yield
With trifluoroacetic acid In water at 80℃; for 0.5h; Diels-Alder Cycloaddition;	A n/a B 97%

: 36086-05-2
2-trimethylsilyl-1,3,5-trimethoxybenzene

: 621-23-8
1,2,3-trimethoxybenzene

Conditions

Conditions	Yield
With chloro-trimethyl-silane; water; potassium iodide In acetonitrile at 20℃; for 0.1h;	96%

Raw Materials

108-73-6

5424-43-1

107-31-3

64-17-5

3770-80-7

58235-51-1

500-99-2

626-39-1

Downstream Products

570-02-5

480-40-0

493-77-6

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

1. Introduction of 1,3,5-Trimethoxybenzene
The IUPAC name of this chemical is 1,3,5-Trimethoxybenzene. With the CAS registry number 621-23-8 and EINECS 210-673-4, it is also named as Benzene,1,3,5-trimethoxy-. In addition, the formula is C₉H₁₂O₃ and the molecular weight is 168.19. It belongs to the classes of Aromatic Ethers; Active Pharmaceutical Ingredients; Benzene derivates. And it is a kind of white crystalline powder.

2. Properties of 1,3,5-Trimethoxybenzene
Physical properties about 1,3,5-Trimethoxybenzene are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 27.69 Å²; (9)Index of Refraction: 1.485; (10)Molar Refractivity: 46.28 cm³; (11)Molar Volume: 161.4 cm³; (12)Polarizability: 18.35 ×10^-24cm³; (13)Surface Tension: 29.8 dyne/cm; (14)Density: 1.041 g/cm³; (15)Flash Point: 85.6 °C; (16)Enthalpy of Vaporization: 47.46 kJ/mol; (17)Boiling Point: 257 °C at 760 mmHg; (18)Vapour Pressure: 0.0239 mmHg at 25°C.

3. Structure Descriptors of 1,3,5-Trimethoxybenzene
(1)SMILES: COc1cc(cc(OC)c1)OC
(2)InChI: InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
(3)InChIKey: LKUDPHPHKOZXCD-UHFFFAOYAM

4. Toxicity of 1,3,5-Trimethoxybenzene

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	580mg/kg (580mg/kg)	Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 187, 1969.
mouse	LD50	oral	1480mg/kg (1480mg/kg)	Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 187, 1969.
mouse	LD50	subcutaneous	2800mg/kg (2800mg/kg)	Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 187, 1969.

5. Use of 1,3,5-Trimethoxybenzene
1,3,5-Trimethoxybenzene it can be used to get 2-bromo-1,3,5-trimethoxy-benzene. This reaction will need reagents 30percent H₂O₂, aq. HClO₄ and KBr, catalyst ammonium metavanadate and solvents methanol and H₂O. The reaction time is 24 hours at ambient temperature. The yield is about 90%.

1,3,5-Trimethoxybenzene can be used to get 2-bromo-1,3,5-trimethoxy-benzene.

6. Preparation of 1,3,5-Trimethoxybenzene
1,3,5-Trimethoxybenzene can be prepared by sulfuric acid dimethyl ester and benzene-1,3,5-triol. This reaction will need reagent K₂CO₃ and solvent acetone. The reaction time is 24 hours and the yield is about 80% by heating.

7. Other details of 1,3,5-Trimethoxybenzene
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should avoid contact with skin and eyes and wear suitable protective clothing when you are using it.