Boronic acid,B-[3-fluoro-5-(phenylmethoxy)phenyl]- supplier

Name
(3-BENZYLOXY-5-FLUORO)BENZENEBORONIC ACID
EINECS
CAS No. 850589-56-9
Density 1.26 g/cm³
Solubility
Melting Point 156-162 °C
Formula C₁₃H₁₂BFO₃
Boiling Point 418.1 °C at 760 mmHg
Molecular Weight 246.046
Flash Point 206.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [3-fluoro-5-(phenylmethoxy)phenyl]- (9CI);(3-Benzyloxy-5-fluorophenyl)boronic acid;
PSA 49.69000
LogP 1.08450

Boronic acid,B-[3-fluoro-5-(phenylmethoxy)phenyl]- Specification

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

Product Name

(3-BENZYLOXY-5-FLUORO)BENZENEBORONIC ACID

Boronic acid,B-[3-fluoro-5-(phenylmethoxy)phenyl]- Specification

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