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| CAS No.: | 79636-94-5 |
|---|---|
| Name: | 5-BROMO-2-ETHOXYBENZALDEHYDE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | 5-Bromo-2-ethoxybenzaldehyde, 98 %; |
| Density: | 1.451 g/cm3 |
| Melting Point: | 68-71 °C(lit.) |
| Boiling Point: | 302.7 °C at 760 mmHg |
| Flash Point: | 136.9 °C |
| Appearance: | white flakes |
| Hazard Symbols: |
 Xn Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 37/39-26 |
| PSA: | 26.30000 |
| LogP: | 2.66030 |
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Specification
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 %.
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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