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CAS No.: | 849062-00-6 |
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Name: | 2,6-Difluoro-3-ethoxybenzeneboronic acid |
Molecular Structure: | |
Formula: | C8H9BF2O3 |
Molecular Weight: | 201.965 |
Synonyms: | Boronicacid, (3-ethoxy-2,6-difluorophenyl)- (9CI);(3-Ethoxy-2,6-difluorophenyl)boronic acid;2,6-Difluoro-3-ethoxybenzeneboronic acid;2,6-Difluoro-3-ethoxyphenylboronic acid; |
Density: | 1.29 g/cm3 |
Melting Point: | 76-77 °C |
Boiling Point: | 341.6 °C at 760 mmHg |
Flash Point: | 160.4 °C |
Hazard Symbols: | Xi,C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3261 |
PSA: | 49.69000 |
LogP: | 0.04330 |
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The systematic name of Boronic acid,B-(3-ethoxy-2,6-difluorophenyl)- is (3-ethoxy-2,6-difluorophenyl)boronic acid. With the CAS registry number 849062-00-6, it is also named as 2,6-Difluoro-3-ethoxyphenylboronic acid. The product's categories are Blocks; Boronic Acids; Bromides; Fluoro Compounds; Aryl; Boronic Acids; Boronic Acids and Derivatives. In addition, its molecular formula is C8H9BF2O3 and its molecular weight is 201.9630664.
The other characteristics of Boronic acid,B-(3-ethoxy-2,6-difluorophenyl)- can be summarized as: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 27.59; (6)ACD/BCF (pH 7.4): 18.95; (7)ACD/KOC (pH 5.5): 373.38; (8)ACD/KOC (pH 7.4): 256.54; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 44.5 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 17.64×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 160.4 °C; (20)Melting Point: 76-77 °C; (21)Enthalpy of Vaporization: 61.77 kJ/mol; (22)Boiling Point: 341.6 °C at 760 mmHg; (23)Vapour Pressure: 3.06E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it may cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc(OCC)c(F)c1B(O)O
(2)InChI: InChI=1/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
(3)InChIKey: XNCPAOSJJNRPHW-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
(5)Std. InChIKey: XNCPAOSJJNRPHW-UHFFFAOYSA-N