4-N-OCTYLOXYBROMOBENZENE

The Benzene,1-bromo-4-(octyloxy)- is an organic compound with the formula C₁₄H₂₁BrO. The IUPAC name of this chemical is 1-bromo-4-octoxybenzene. With the CAS registry number 96693-05-9, it is also named as 4-Bromophenyl octyl ether. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzene,1-bromo-4-(octyloxy)- are: (1)ACD/LogP: 6.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.88; (4)ACD/LogD (pH 7.4): 6.88; (5)ACD/BCF (pH 5.5): 100568.48; (6)ACD/BCF (pH 7.4): 100568.48; (7)ACD/KOC (pH 5.5): 132538.23; (8)ACD/KOC (pH 7.4): 132538.23; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 73.05 cm³; (14)Molar Volume: 245.1 cm³; (15)Polarizability: 28.95×10^-24cm³; (16)Surface Tension: 34.2 dyne/cm; (17)Density: 1.163 g/cm³; (18)Flash Point: 136.8 °C; (19)Enthalpy of Vaporization: 55.1 kJ/mol; (20)Boiling Point: 331.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000307 mmHg at 25°C.

Preparation: this chemical can be prepared by octyloxy-benzene. This reaction will need reagent Mn(acac)₃, moist Montmorillonite K10, NaClO₂, NaBr and solvent CH₂Cl₂. The reaction time is 60 min with reaction temperature of 25 °C. The yield is about 95%.

Uses of Benzene,1-bromo-4-(octyloxy)-: it can be used to produce 4-Octoxyphenylboronic acid at temperature of -78 °C. It will need reagent n-BuLi, (MeO)₃B, 10 percent HCl and solvent tetrahydrofuran. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
This chemical 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)SMILES: Brc1ccc(OCCCCCCCC)cc1
(2)InChI: InChI=1/C14H21BrO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3
(3)InChIKey: UVBFFPZGOOKWNR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H21BrO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12H2,1H3
(5)Std. InChIKey: UVBFFPZGOOKWNR-UHFFFAOYSA-N