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Benzene-1,3,5-d3, 2-methoxy-

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Name

Benzene-1,3,5-d3, 2-methoxy-

EINECS N/A
CAS No. 2567-25-1 Density 0.979 g/cm3
PSA 9.23000 LogP 1.69520
Solubility N/A Melting Point -37 °C (lit.)
Formula C7H5D3O Boiling Point 153.6 °C at 760 mmHg
Molecular Weight 111.116 Flash Point 44.5 °C
Transport Information UN 2222 Appearance N/A
Safety 16-26-36 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 2567-25-1 (ANISOLE-2,4,6-D3) Hazard Symbols IrritantXi
Synonyms

Anisole-2, 4, 6-d3;2,4,6-Trideuterioanisole;2,4,6-Trideuteroanisole;

Article Data 4

Benzene-1,3,5-d3, 2-methoxy- Specification

The Benzene-1, 3, 5-d3, 2-methoxy-, with the CAS registry number 2567-25-1, is also known as Anisole-2, 4, 6-d3. This chemical's molecular formula is C7H5D3O and molecular weight is 111.16. What's more, its systematic name is 1, 3, 5-Trideuterio-2-methoxy-benzene.

Physical properties about Benzene-1, 3, 5-d3, 2-methoxy- are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Vapour Pressure: 4.24 mmHg at 25 °C; (9)Index of Refraction: 1.492; (10)Molar Refractivity: 32.93 cm3; (11)Molar Volume: 113.4 cm3; (12)Polarizability: 13.05×10-24 cm3; (13)Surface Tension: 29.3 dyne/cm; (14)Density: 0.979 g/cm3; (15)Flash Point: 44.5 °C; (16)Enthalpy of Vaporization: 38.97 kJ/mol; (17)Boiling Point: 153.6 °C at 760 mmHg.

Preparation of Benzene-1, 3, 5-d3, 2-methoxy-: this chemical is prepared by Methoxybenzene. This reaction needs catalyst (1, 3-(2, 6-(CD3)2-4Me-C6H2)2-2-imidazolidinyl)Ru(D)2(D2)2PCy3 and solvent Benzene-d6. The reaction time is 14 hours with reaction temperature of 20 °C. The yield is about 20 %.

The Benzene-1, 3, 5-d3, 2-methoxy- can be obtained by Methoxybenzene.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1cc([2H])cc([2H])c1OC
(2) InChI: InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i2D,5D,6D
(3) InChIKey: RDOXTESZEPMUJZ-UJESMPABEW

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