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CAS No.: | 850589-53-6 |
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Name: | 3-ETHOXY-5-FLUOROBENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C8H10BFO3 |
Molecular Weight: | 183.975 |
Synonyms: | Boronicacid, (3-ethoxy-5-fluorophenyl)- (9CI);3-Ethoxy-5-fluorophenylboronic acid; |
Density: | 1.22 g/cm3 |
Melting Point: | 155-158 ºC |
Boiling Point: | 316.8 °C at 760 mmHg |
Flash Point: | 145.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 49.69000 |
LogP: | -0.09580 |
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The Boronic acid,B-(3-ethoxy-5-fluorophenyl)-, with the CAS registry number 850589-53-6, is also known as 3-Ethoxy-5-fluorophenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Fluoro Compounds. This chemical's molecular formula is C8H10BFO3 and molecular weight is 183.9726. What's more, its systematic name is (3-Ethoxy-5-fluoro-phenyl)boronic acid. In addition, it may cause inflammation to the skin or other mucous membranes.
Physical properties about this Boronic acid,B-(3-ethoxy-5-fluorophenyl)-: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 1.67; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.5; (10)Molar Refractivity: 44.39 cm3; (11)Molar Volume: 150.7 cm3; (12)Polarizability: 17.6×10-24 cm3; (13)Surface Tension: 39.3 dyne/cm; (14)Density: 1.22 g/cm3; (15)Flash Point: 145.4 °C; (16)Enthalpy of Vaporization: 58.93 kJ/mol; (17)Boiling Point: 316.8 °C at 760 mmHg; (18)Vapour Pressure: 0.000169 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1cc(cc(c1)F)OCC)(O)O
(2) InChI: InChI=1/C8H10BFO3/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h3-5,11-12H,2H2,1H3
(3) InChIKey: OVVBLFYHZAMJIK-UHFFFAOYAF