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CAS No.: | 850589-56-9 |
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Name: | (3-BENZYLOXY-5-FLUORO)BENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C13H12BFO3 |
Molecular Weight: | 246.046 |
Synonyms: | Boronicacid, [3-fluoro-5-(phenylmethoxy)phenyl]- (9CI);(3-Benzyloxy-5-fluorophenyl)boronic acid; |
Density: | 1.26 g/cm3 |
Melting Point: | 156-162 °C |
Boiling Point: | 418.1 °C at 760 mmHg |
Flash Point: | 206.7 °C |
Hazard Symbols: | Xi |
PSA: | 49.69000 |
LogP: | 1.08450 |
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The systematic name of Boronic acid,B-[3-fluoro-5-(phenylmethoxy)phenyl]- is (3-benzyloxy-5-fluoro-phenyl)boronic acid. With the CAS registry number 850589-56-9, it is also named as Boronicacid, [3-fluoro-5-(phenylmethoxy)phenyl]- (9CI). The product's categories are Blocks; Boronic Acids; Fluoro Compounds. It should be kept in cold place. In addition, its molecular formula is C13H12BFO3 and its molecular weight is 246.04.
The other characteristics of Boronic acid,B-[3-fluoro-5-(phenylmethoxy)phenyl]- can be summarized as: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 2.77; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.577; (10)Molar Refractivity: 64.47 cm3; (11)Molar Volume: 194.3 cm3; (12)Polarizability: 25.56×10-24cm3; (13)Surface Tension: 47.9 dyne/cm; (14)Density: 1.26 g/cm3; (15)Flash Point: 206.7 °C; (16)Melting Point: 156-162 °C; (17)Enthalpy of Vaporization: 70.81 kJ/mol; (18)Boiling Point: 418.1 °C at 760 mmHg; (19)Vapour Pressure: 9.7E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1cc(cc(c1)F)OCc2ccccc2)(O)O
(2)InChI: InChI=1/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
(3)InChIKey: QQOFKMPPQQMUDH-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
(5)Std. InChIKey: QQOFKMPPQQMUDH-UHFFFAOYSA-N