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CAS No.: | 144584-66-7 |
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Name: | 4-Bromo-2,2-difluoro-1,3-benzodioxole |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H3BrF2O2 |
Molecular Weight: | 237 |
Synonyms: | 4-Bromo-2,2-difluorobenzodioxole; |
Density: | 1.695g/cm3 |
Boiling Point: | 190.3 °C at 760 mmHg |
Flash Point: | 81.2 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 18.46000 |
LogP: | 2.77060 |
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The 4-Bromo-2,2-difluoro-1,3-benzodioxole, with CAS registry number 144584-66-7, belongs to the following product categorie: Aromatic Halides (substituted). Its systematic name and its IUPAC name are the same, which is 4-bromo-2,2-difluoro-1,3-benzodioxole.
Physical properties about this chemical are: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 663.62; (6)ACD/BCF (pH 7.4): 663.62; (7)ACD/KOC (pH 5.5): 3643.6; (8)ACD/KOC (pH 7.4): 3643.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 40.78 cm3; (15)Molar Volume: 123.7 cm3; (16)Polarizability: 16.16×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Enthalpy of Vaporization: 40.91 kJ/mol; (19)Vapour Pressure: 0.754 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,2-difluoro-benzo[1,3]dioxole. This reaction will need reagent sec-butyllithium, bromine and solvent tetrahydrofuran, cyclohexane. The reaction time is 2 hour(s) with reaction temperature of -75 ℃. The yield is about 71%.
When you are using this chemical, please be cautious about it as the following:
The 4-Bromo-2,2-difluoro-1,3-benzodioxole irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: Brc1cccc2OC(F)(F)Oc12
(2)InChI:InChI=1/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H
(3)InChIKey: LSZYHXNOLVSZHH-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H
(5)Std. InChIKey: LSZYHXNOLVSZHH-UHFFFAOYSA-N