3-BROMO-4-METHOXYTOLUENE

The Benzene,2-bromo-1-methoxy-4-methyl-, with the CAS registry number 22002-45-5, is also known as 2-Bromo-4-methylanisole. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Anisole; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds. Its EINECS number is 244-705-3. This chemical's molecular formula is C₈H₉BrO and formula weight is 201.06. What's more, its IUPAC name is 2-bromo-1-methoxy-4-methylbenzene.

Physical properties of Benzene,2-bromo-1-methoxy-4-methyl- are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/BCF (pH 5.5): 149.88; (5)ACD/KOC (pH 5.5): 1256.04; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 9.23 Å²; (10)Index of Refraction: 1.535; (11)Molar Refractivity: 45.44 cm³; (12)Molar Volume: 145.8 cm³; (13)Surface Tension: 33.9 dyne/cm; (14)Density: 1.378 g/cm³; (15)Flash Point: 102.9 °C; (16)Enthalpy of Vaporization: 44.56 kJ/mol; (17)Boiling Point: 227.9 °C at 760 mmHg; (18)Vapour Pressure: 0.114 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methoxy-4-methyl-benzene at the ambient temperature. This reaction will need reagent NBS and solvent acetonitrile with the reaction time of 3 hours. The yield is about 95%.

Uses of Benzene,2-bromo-1-methoxy-4-methyl-: it can be used to produce 2-methoxy-5-methyl-benzonitrile by heating. It will need solvent dimethylformamide with the reaction time of 5 hours. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1)OC)Br
(2)InChI: InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
(3)InChIKey: DHPUIKWBNXTXOB-UHFFFAOYSA-N