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Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-

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Name

Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-

EINECS N/A
CAS No. 538-39-6 Density 0.975 g/cm3
PSA 0.00000 LogP 4.08860
Solubility N/A Melting Point 80-83 °C
Formula C16H18 Boiling Point 298.3 °C at 760 mmHg
Molecular Weight 210.319 Flash Point 136.8 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 538-39-6 (1,2-DI(P-TOLYL)ETHANE) Hazard Symbols HarmfulXn
Synonyms

4,4'-Dimethylbibenzyl;1,2-Di-p-tolylethane;

Article Data 166

Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl- Specification

The Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-, with the CAS registry number 538-39-6, is also known as 4,4'-Dimethylbibenzyl and 1,2-Di-p-tolylethane. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Arenes; Building Blocks; Organic Building Blocks. This chemical's molecular formula is C16H18 and molecular weight is 210.3141. What's more, its IUPAC name is called 1-Methyl-4-[2-(4-methylphenyl)ethyl]benzene.

Physical properties about this chemical are: (1)ACD/LogP: 5.62; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 10979.3; (6)ACD/BCF (pH 7.4): 10979.3; (7)ACD/KOC (pH 5.5): 27153.9; (8)ACD/KOC (pH 7.4): 27153.9; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 69.93 cm3; (15)Molar Volume: 215.5 cm3; (16)Surface Tension: 36.9 dyne/cm; (17)Density: 0.975 g/cm3; (18)Flash Point: 136.8 °C; (19)Enthalpy of Vaporization: 51.67 kJ/mol; (20)Boiling Point: 298.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00227 mmHg at 25 °C; (22)Melting Point: 80-83 °C.

Preparation of Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-: this chemical can be prepared by 1-Chloromethyl-4-methyl-benzene.

This reaction needs reagent Mg and solvent Tetrahydrofuran. The yield is 93%.

Uses of Benzene,1,1'-(1,2-ethanediyl)bis[4-methyl-: it is used to produce other chemicals. For example, it is used to produce 4-Methyl-benzaldehyde.

The reaction occurs with reagents O2, 1,4-Dicyanonaphtalene and other condition of heating for 4 days. The yield is 58%.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. And it is harmful if swallowed. Therefore, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: c1(ccc(cc1)C)CCc2ccc(cc2)C
(2) InChI: InChI=1/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
(3) InChIKey: XCCQFUHBIRHLQT-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 725mg/kg (725mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 43, 1986.

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