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| CAS No.: | 621-23-8 |
|---|---|
| Name: | 1,3,5-Trimethoxybenzene |
| Article Data: | 114 |
| Molecular Structure: | |
|
|
|
| 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 |
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| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); tert-butyl XPhos In N,N-dimethyl-formamide at 100℃; Inert atmosphere; | 100% |
| 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% |
| 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; |
| 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; |
| 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 | 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.).; |
| 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% |
A
- 621-23-8
1,2,3-trimethoxybenzene
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In water at 80℃; for 0.5h; Diels-Alder Cycloaddition; | A n/a B 98% |
A
- 621-23-8
1,2,3-trimethoxybenzene
| 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 | Yield |
|---|---|
| With chloro-trimethyl-silane; water; potassium iodide In acetonitrile at 20℃; for 0.1h; | 96% |
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Consensus Reports
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) | Effect | 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%.
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.