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1646-53-3

Basic Information
CAS No.: 1646-53-3
Name: 1-BROMO-2,3,5,6-TETRAMETHYLBENZENE
Article Data: 19
Molecular Structure:
Molecular Structure of 1646-53-3 (1-BROMO-2,3,5,6-TETRAMETHYLBENZENE)
Formula: C10H13Br
Molecular Weight: 213.117
Synonyms: Durene,bromo- (4CI);1-Bromo-2,3,5,6-tetramethylbenzene;2,3,5,6-Tetramethylbromobenzene;3-Bromo-1,2,4,5-tetramethylbenzene;3-Bromodurene;Bromodurene;Duryl bromide;NSC 87881;
EINECS: 216-707-4
Density: 1.248 g/cm3
Melting Point: 60-62 °C(lit.)
Boiling Point: 256.6 °C at 760 mmHg
Flash Point: 108.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 0.00000
LogP: 3.68270
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Specification

The Benzene,3-bromo-1,2,4,5-tetramethyl- is an organic compound with the formula C10H13Br. The IUPAC name of this chemical is 3-Bromo-1,2,4,5-tetramethylbenzene. With the CAS registry number 1646-53-3, it is also named as 3-Bromodurene. Besides, it should be stored in a cool, sealed, dry place.

Physical properties about Benzene,3-bromo-1,2,4,5-tetramethyl- are: (1)ACD/LogP: 4.83; (2)ACD/LogD (pH 5.5): 4.83; (3)ACD/LogD (pH 7.4): 4.83; (4)ACD/BCF (pH 5.5): 2760.79; (5)ACD/BCF (pH 7.4): 2760.79; (6)ACD/KOC (pH 5.5): 10108.5; (7)ACD/KOC (pH 7.4): 10108.5; (8)Index of Refraction: 1.536; (9)Molar Refractivity: 53.24 cm3; (10)Molar Volume: 170.7 cm3; (11)Polarizability: 21.1×10-24 cm3; (12)Surface Tension: 32.7 dyne/cm; (13)Density: 1.248 g/cm3; (14)Flash Point: 108.9 °C; (15)Enthalpy of Vaporization: 47.42 kJ/mol; (16)Boiling Point: 256.6 °C at 760 mmHg; (17)Vapour Pressure: 0.0245 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1,2,4,5-Tetramethyl-benzene. This reaction will need reagent PyHBrCl2 and solvent methanol. The reaction time is 5 min with reaction temperature of 20 °C. The yield is about 80%.

Uses of Benzene,3-bromo-1,2,4,5-tetramethyl-: it can be used to produce 9-(2,3,5,6-Tetramethyl-phenyl)-9H-thioxanthen-9-ol. It will need reagent Mg and solvent tetrahydrofuran. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
(2)InChIKey: WJKBPTLQJXKEHC-UHFFFAOYAB
(3)Std. InChI: InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
(4)Std. InChIKey: WJKBPTLQJXKEHC-UHFFFAOYSA-N