4-Bromo-3,5-dimethylphenol

The Phenol,4-bromo-3,5-dimethyl- with CAS registry number of 7463-51-6 is also called 2-Bromo-3-methyl-5-hydroxytoluene. The IUPAC name is 4-bromo-3,5-dimethylphenol. Its EINECS registry number is 231-255-8. In addition, the molecular formula is C₈H₉BrO and the molecular weight is 201.06. It is a kind of colorless to slightly pink crystals or powder and belongs to the classes of Blocks; Bromides; Aromatic Phenols; Ketone; Phenol; Thiophenol; Mercaptan; Bromine Compounds; Phenols.

Physical properties about this chemical are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 229.81; (6)ACD/BCF (pH 7.4): 228.5; (7)ACD/KOC (pH 5.5): 1705.58; (8)ACD/KOC (pH 7.4): 1695.86; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 45.47 cm³; (15)Molar Volume: 136.5 cm³; (16)Polarizability: 18.02 ×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.471 g/cm³; (19)Flash Point: 115.4 °C; (20)Enthalpy of Vaporization: 52.56 kJ/mol; (21)Boiling Point: 267.3 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

Preparation of Phenol,4-bromo-3,5-dimethyl-: it can be prepared by 3,5-dimethyl-phenol. This reaction will need reagent tetrabutylammonium tribromide and solvents CH₂Cl₂ and methanol. The reaction time is 30 minutes at ambient temperature. The yield is about 93%.

Uses of Phenol,4-bromo-3,5-dimethyl-: it can reacct with acetic acid anhydride to get 4-bromo-3,5-dimethylphenyl acetate. This reaction will need reagent aq.sodium hydroxide. The reaction time is 5 minutes and the yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, 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: Brc1c(cc(O)cc1C)C
(2)InChI: InChI=1/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
(3)InChIKey: WMUWDPLTTLJNPE-UHFFFAOYAA