1-BROMO-4-TERT-BUTOXYBENZENE

The Benzene,1-bromo-4-(1,1-dimethylethoxy)-, with CAS registry number 60876-70-2, has the systematic name of 1-bromo-4-tert-butoxybenzene. This chemical should be stored in the refrigerator. And the chemical formula of this chemical is C₁₀H₁₃BrO.

Physical properties of Benzene,1-bromo-4-(1,1-dimethylethoxy)-: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.39; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1285.72; (6)ACD/BCF (pH 7.4): 1285.72; (7)ACD/KOC (pH 5.5): 5849.61; (8)ACD/KOC (pH 7.4): 5849.61; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 54.48 cm³; (15)Molar Volume: 179.1 cm³; (16)Polarizability: 21.59×10^-24cm³; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 1.278 g/cm³; (19)Flash Point: 110.6 °C; (20)Enthalpy of Vaporization: 46.88 kJ/mol; (21)Boiling Point: 251.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0329 mmHg at 25°C.

Preparation: this chemical can be prepared by tert-butoxy-benzene. This reaction will need reagents NaClO₂, Mn(acac)₃, NaBr, H₂O, Al₂O₃  and solvent CH₂Cl₂. The reaction time is 80 min with reaction temperature of 20 ℃. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-4-(1,1-dimethylethoxy)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OC(C)(C)C)cc1
(2)InChI: InChI=1/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
(3)InChIKey: QIWQHUCUWNGYDZ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
(5)Std. InChIKey: QIWQHUCUWNGYDZ-UHFFFAOYSA-N