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3,5-Di-tert-butylbromobenzene

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Name

3,5-Di-tert-butylbromobenzene

EINECS -0
CAS No. 22385-77-9 Density 1.126 g/cm3
PSA 0.00000 LogP 5.04410
Solubility 35μg/L at 25℃ Melting Point 62-66 °C(lit.)
Formula C14H21Br Boiling Point 251 °C at 760 mmHg
Molecular Weight 269.225 Flash Point 98.9 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes  Xi:;
Molecular Structure Molecular Structure of 22385-77-9 (3,5-Di-tert-butylbromobenzene) Hazard Symbols IrritantXi
Synonyms

Benzene,1-bromo-3,5-di-tert-butyl- (6CI,7CI,8CI);1-Bromo-3,5-di-tert-butylbenzene;3,5-Di-tert-butylphenyl bromide;3,5-di-tert-butyl bromobenzene;

Article Data 23

3,5-Di-tert-butylbromobenzene Specification

The Benzene,1-bromo-3,5-bis(1,1-dimethylethyl)-, with the cas registry number 22385-77-9, has its systematic name of 1-bromo-3,5-di-tert-butylbenzene. And its product categories are various, including Aryl; C13 to C37+; Halogenated Hydrocarbons.
 
The characteristics of this chemical are as followings: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.37; (4)ACD/LogD (pH 7.4): 6.37; (5)ACD/BCF (pH 5.5): 40611.92; (6)ACD/BCF (pH 7.4): 40611.92; (7)ACD/KOC (pH 5.5): 69255.93; (8)ACD/KOC (pH 7.4): 69255.93; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.503; (11)Molar Refractivity: 70.71 cm3; (12)Molar Volume: 238.9 cm3; (13)Polarizability: 28.03 ×10-24 cm3; (14)Surface Tension: 28.8 dyne/cm; (15)Density: 1.126 g/cm3; (16)Flash Point: 98.9 °C; (17)Enthalpy of Vaporization: 46.86 kJ/mol; (18)Boiling Point: 251 °C at 760 mmHg; (19)Vapour Pressure: 0.0332 mmHg at 25°C.

Production method of Benzene,1-bromo-3,5-bis(1,1-dimethylethyl)-: 1,3,5-tri-tert-butyl-benzene could react to produce Benzene,1-bromo-3,5-bis(1,1-dimethylethyl)-. The reaction condition is below: reagent:Br2, Fe; solution: CCl4; reaction time: 3.5 hours; reaction temp.: 0 ℃; field: 26%.

Use of Benzene,1-bromo-3,5-bis(1,1-dimethylethyl)-: Benzene,1-bromo-3,5-bis(1,1-dimethylethyl)- could react to produce 1,3-di-tert-butyl-benzene. The reaction condition is below: reagent:magnesium; solution: tetrahydrofuran; reaction time: 5 hours; field: 71%; other condition: heating.

You should be cautious while dealing with this chemical. Being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, while using, do not breathe dust, and then avoid contacting with skin and eyes.

Addtionally, the following datas could be converted inte the molecular structure:
(1)SMILES:Brc1cc(cc(c1)C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
(3)InChIKey:BUOWTUULDKULFI-UHFFFAOYAZ

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