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156682-54-1

Basic Information
CAS No.: 156682-54-1
Name: Boronic acid,B-[3-(phenylmethoxy)phenyl]-
Molecular Structure:
Molecular Structure of 156682-54-1 (Boronic acid,B-[3-(phenylmethoxy)phenyl]-)
Formula: C13H13BO3
Molecular Weight: 228.05
Synonyms: Boronicacid, [3-(phenylmethoxy)phenyl]- (9CI);3-Benzyloxyphenylboronic acid;[3-[(Phenylmethyl)oxy]phenyl]boronic acid;
EINECS: -0
Density: 1.202 g/cm3
Melting Point: 125-130 °C(lit.)
Boiling Point: 428.159 °C at 760 mmHg
Flash Point: 212.743 °C
Solubility:
Appearance: white crystalline powder
Hazard Symbols: IrritantXi,CorrosiveC
Risk Codes: 36/37/38
Safety: 26-37/39-36
Transport Information:
PSA: 49.69000
LogP: 0.94540
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Specification

The 3-Benzyloxyphenylboronic acid, with the CAS registry number 156682-54-1, is also known as Boronic acid, B-[3-(phenylmethoxy)phenyl]-. It belongs to the product categories of Blocks; Boronic Acids; Aryl; Boronic Acid; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. This chemical's molecular formula is C13H13BO3 and molecular weight is 228.05. What's more, its IUPAC name is called (3-Phenylmethoxyphenyl)boronic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.526; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 48.79; (6)ACD/BCF (pH 7.4): 40.82; (7)ACD/KOC (pH 5.5): 562.07; (8)ACD/KOC (pH 7.4): 470.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 64.367 cm3; (15)Molar Volume: 189.738 cm3; (16)Polarizability: 25.517×10-24cm3; (17)Surface Tension: 49.857 dyne/cm; (18)Density: 1.202 g/cm3; (19)Flash Point: 212.743 °C; (20)Enthalpy of Vaporization: 72.024 kJ/mol; (21)Boiling Point: 428.159 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 3-Benzyloxyphenylboronic acid: (1) it is used as raw material; (2) it is used to produce other chemicals. For example, it can react with [7-Bromo-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester to get [7-(3-Benzyloxy-phenyl)-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester. This reaction needs reagent Na2CO3, catalyzer PdCl2(PPh3)2 and solvent tetrahydrofuran. The reaction also needs heating for 24 hours. The yield is 93 %.

3-Benzyloxyphenylboronic acid can react with [7-Bromo-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester to get [7-(3-Benzyloxy-phenyl)-4-(tert-butyl-dimethyl-silanyloxy)-2,2-dimethyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-5-yl]-carbamic acid benzyl ester.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1cccc(c1)B(O)O)Cc2ccccc2
(2) InChI: InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
(3) InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N