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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 |
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Hazard Symbols |
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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. 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. |
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