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| CAS No.: | 586-61-8 |
|---|---|
| Name: | 4-Bromocumene |
| Article Data: | 45 |
| Molecular Structure: | |
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| Formula: | C9H11Br |
| Molecular Weight: | 199.09 |
| Synonyms: | 4-Isopropylbromobenzene;4-Isopropylphenyl bromide;NSC 97223;p-Bromocumene;p-Bromoisopropylbenzene;p-Isopropylbromobenzene;p-Isopropylphenyl bromide;Cumene,p-bromo- (6CI,7CI,8CI);1-Bromo-4-isopropylbenzene;2-(4-Bromophenyl)propane;2-(p-Bromophenyl)propane;4-Bromo-1-isopropylbenzene;4-Bromoisopropylbenzene; |
| EINECS: | 209-577-5 |
| Density: | 1.279 g/cm3 |
| Melting Point: | -22 °C |
| Boiling Point: | 219.291 °C at 760 mmHg |
| Flash Point: | 87.303 °C |
| Solubility: | Insoluble in water |
| Hazard Symbols: |
 Xn;  Xi;  N
|
| Risk Codes: | 22-51/53 |
| Safety: | 60 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.57250 |
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Specification
The Benzene,1-bromo-4-(1-methylethyl)-, with CAS registry number 586-61-8, belongs to the following product categories: (1)Halides; (2)Aromatic Halides (substituted); (3)Benzene derivates. It has the systematic name of 1-bromo-4-isopropyl-benzene. What's more, its EINECS is 209-577-5.
Physical properties of Benzene,1-bromo-4-(1-methylethyl)-: (1)ACD/LogP: 4.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 4.33; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.53; (9)Molar Refractivity: 48.12 cm3; (10)Molar Volume: 155.6 cm3; (11)Polarizability: 19.07×10-24cm3; (12)Surface Tension: 32.8 dyne/cm; (13)Enthalpy of Vaporization: 43.71 kJ/mol; (14)Vapour Pressure: 0.178 mmHg at 25°C.
Uses of p-Chloropropiophenone: it can be used to produce 4-isopropyl-styrene. This reation will need reagents CoBr2, 2,2'-bipyridine, NBu4BF4 and solvents acetonitrile, pyridine. The reaction temperature is 20 ℃. The yield is about 40%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-4-(1-methylethyl)- is harmful in contact with skin. And this chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1ccc(Br)cc1
(2)InChI: InChI=1/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
(3)InChIKey: MOZHUOIQYVYEPN-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
(5)Std. InChIKey: MOZHUOIQYVYEPN-UHFFFAOYSA-N