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| CAS No.: | 50904-38-6 |
|---|---|
| Name: | 3-Bromo-4'-fluorodiphenyl ether |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C12H8BrFO |
| Molecular Weight: | 267.097 |
| Synonyms: | 1-Bromo-3-(4-fluorophenoxy)benzene;3-Bromo-4'-fluorodiphenyl ether;3-Bromophenyl 4-fluorophenyl ether; |
| Density: | 1.48g/cm3 |
| Melting Point: | 33-37°C |
| Boiling Point: | 299.2 °C at 760 mmHg |
| Flash Point: | 163.1 °C |
| Hazard Symbols: |
 
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| Risk Codes: | R22;R41;R51/53 |
| Safety: | S26;S39;S61 |
| Transport Information: | UN 3082 |
| PSA: | 9.23000 |
| LogP: | 4.38050 |
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Specification
The 3-Bromo-4'-fluorodiphenyl ether with the cas number 50904-38-6 is also called 3-Bromo-4'-Fluorodiphenyl. The systematic name is 1-bromo-3-(4-fluorophenoxy)benzene. This chemical belongs to the following product categories: (1)Anisoles, Alkyloxy Compounds & Phenylacetates; (2)Bromine Compounds; (3)Fluorine Compounds; (4)Ethers; (5)Organic Building Blocks; (6)Oxygen Compounds.
The properties of the chemical are: (1)ACD/LogP: 5.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.4; (4)ACD/LogD (pH 7.4): 5.4; (5)ACD/BCF (pH 5.5): 7513.55; (6)ACD/BCF (pH 7.4): 7513.55; (7)ACD/KOC (pH 5.5): 20697.64; (8)ACD/KOC (pH 7.4): 20697.64; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 60.38 cm3; (15)Molar Volume: 180.4 cm3; (16)Polarizability: 23.93×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Enthalpy of Vaporization: 51.76 kJ/mol ; (19)Vapour Pressure: 0.00216 mmHg at 25°C.
Uses: This chemical can react with acrylic acid ethyl ester, to product 3-[3-(4-fluoro-phenoxy)-phenyl]-acrylic acid ethyl ester. This reaction needs reagent Et3N, Pd(OAc)2, tri-o-tolylphosphine and solvent acetonitrile at temperature of 100 °C. The reaction time is 5.0 hours. The yield is 84%.
When you are using this chemical, please be cautious about it as the following: (1)Harmful if swallowed; (2)Risk of serious damage to the eyes; (3)Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment; (4)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (5)Wear eye / face protection; (6)Avoid release to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(Oc1ccc(F)cc1)ccc2
(2)InChI: InChI=1/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H
(3)InChIKey: ADGMRCLDJLCOKF-UHFFFAOYAA