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| CAS No.: | 22385-77-9 |
|---|---|
| Name: | 3,5-Di-tert-butylbromobenzene |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C14H21Br |
| Molecular Weight: | 269.225 |
| 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; |
| EINECS: | -0 |
| Density: | 1.126 g/cm3 |
| Melting Point: | 62-66 °C(lit.) |
| Boiling Point: | 251 °C at 760 mmHg |
| Flash Point: | 98.9 °C |
| Solubility: | 35μg/L at 25℃ |
| Hazard Symbols: |
 Xi
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| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 22-24/25 |
| PSA: | 0.00000 |
| LogP: | 5.04410 |
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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%.
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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.
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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