2-(Bromomethyl)phenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C13H18BrO2B
Molecular Weight
297.00
Description
2-(Bromomethyl)phenylboronic Acid Pinacol Ester (CAS# 377780-72-8) is an intermediate used to prepare [(fluorophenylcarbamoyl)pyridinylsulfanylmethyl]phenylboronic acid and noncompetitive boronic acid antagonist of CXCR1 and CXCR2.
Synonyms
2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Name
2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CBr
InChI
InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9H2,1-4H3
InChI Key
ROIXSNLOYHDYBP-UHFFFAOYSA-N
Boiling Point
360.6 °C at 760 mmHg
Melting Point
82-86 °C
Flash Point
Not applicable
Purity
95 %
Density
1.26 g/cm3
Appearance
Solid
LogP
2.88070
Safety Information
Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
296.05832 g/mol
Monoisotopic Mass
296.05832 g/mol
Topological Polar Surface Area
18.5Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
265
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-112480025-A | Compound with aggregation-induced emission function and preparation method and application thereof | 2020-12-11 |
| KR-20210094893-A | A novel organic fluorescence compound and a device comprising the same | 2020-01-22 |
| WO-2020002587-A1 | Compounds | 2018-06-28 |
| AU-2019294533-A1 | Compounds | 2018-06-28 |
| TW-202012379-A | Chemical compound | 2018-06-28 |
| EP-3813813-A1 | Compounds | 2018-06-28 |
| JP-2021528454-A | Compound | 2018-06-28 |
| US-2021213004-A1 | Compounds | 2018-06-28 |
| WO-2019131922-A1 | Aryloxy compound | 2017-12-27 |
| EP-3110827-A1 | Method of detecting peroxynitrite using a complex of a saccharide and an arylboronate-based! fluorescent probe | 2014-02-27 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 1732 | 1975-05-01 | [Isolation and study of levansaccharase of Acetobacter subyoxydans L-1] | Prikladnaia biokhimiia i mikrobiologiia |
