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1,3,5-Trimethoxybenzene

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Name

1,3,5-Trimethoxybenzene

EINECS 210-673-4
CAS No. 621-23-8 Density 1.041 g/cm3
Solubility insoluble in water Melting Point 50-53 °C(lit.)
Formula C9H12O3 Boiling Point 257 °C at 760 mmHg
Molecular Weight 168.19 . Flash Point 85.6 °C
Transport Information UN 1325 Appearance white to cream crystalline powder
Safety 24/25-36 Risk Codes 22-20/21/22
Molecular Structure Molecular Structure of 621-23-8 (1,3,5-Trimethoxybenzene) Hazard Symbols HarmfulXn; FlammableF
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;

 

1,3,5-Trimethoxybenzene Consensus Reports

Reported in EPA TSCA Inventory.

1,3,5-Trimethoxybenzene 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%.
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.

1,3,5-Trimethoxybenzene can be prepared by sulfuric acid dimethyl ester and benzene-1,3,5-triol

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.

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