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Boronic acid,B-(3-ethoxy-2,6-difluorophenyl)-

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Name

Boronic acid,B-(3-ethoxy-2,6-difluorophenyl)-

EINECS N/A
CAS No. 849062-00-6 Density 1.29 g/cm3
PSA 49.69000 LogP 0.04330
Solubility N/A Melting Point 76-77 °C
Formula C8H9BF2O3 Boiling Point 341.6 °C at 760 mmHg
Molecular Weight 201.965 Flash Point 160.4 °C
Transport Information UN 3261 Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 849062-00-6 (2,6-Difluoro-3-ethoxybenzeneboronic acid) Hazard Symbols IrritantXi,CorrosiveC
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;

 

Boronic acid,B-(3-ethoxy-2,6-difluorophenyl)- Specification

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

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