5-BROMO-2-ETHOXYBENZALDEHYDE

The Benzaldehyde,5-bromo-2-ethoxy-, with the CAS registry number of 79636-94-5, is also known as 5-Bromo-2-ethoxybenzaldehyde, 98 %. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Adehydes, Acetals & Ketones; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds; Aldehydes; C9; Carbonyl Compounds. This chemical's molecular formula is C₉H₉BrO₂ and molecular weight is 229.07. What's more, its IUPAC name is 5-Bromo-2-ethoxybenzaldehyde. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant.

Physical properties about the Benzaldehyde,5-bromo-2-ethoxy- are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 218.21; (6)ACD/BCF (pH 7.4): 218.21; (7)ACD/KOC (pH 5.5): 1643.54; (8)ACD/KOC (pH 7.4): 1643.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 52 cm³; (15)Molar Volume: 157.7 cm³; (16)Surface Tension: 40.9 dyne/cm; (17)Density: 1.451 g/cm³; (18)Flash Point: 136.9 °C; (19)Enthalpy of Vaporization: 54.29 kJ/mol; (20)Boiling Point: 302.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000974 mmHg at 25 °C.

Preparation: this chemical is prepared by 4-Bromo-2-methyl-phenetole. The reaction needs reagents Potassium peroxydisulphate, Copper sulphate, Pyridine and solvents Acetonitrile and H₂O. The reaction time is 3 hours with reaction temperature of 65 - 70 °C. The yield is about 50 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. During using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES:Brc1cc(c(OCC)cc1)C=O
(2) InChI:InChI=1/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
(3) InChIKey:NFCBVQSSJAXEJD-UHFFFAOYAZ