1-Phenylvinylboronic acid MIDA ester

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Product Information

Molecular Formula
C13H14BNO4
Molecular Weight
259.07
Description
Suzuki Cross-Coupling with MIDA Boronates
Synonyms
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione; 1-Phenylvinylboronic acid MIDA ester, 97%; 2-(1-Phenylethenyl)-6-methyl-5,6,7,8-tetrahydro-4H-1,3,6,2-dioxazaborocine-4,8-dione
IUPAC Name
6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C(=C)C2=CC=CC=C2
InChI
InChI=1S/C13H14BNO4/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChI Key
LDAWJVVAQPYNSX-UHFFFAOYSA-N
Melting Point
186-190 °C
Flash Point
Not applicable
Purity
97%

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P302 + P352 - P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
259.1015881 g/mol
Monoisotopic Mass
259.1015881 g/mol
Topological Polar Surface Area
55.8Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
359
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-109293692-B Gem-difluoroalkyl borate compounds and preparation method and application thereof 2018-10-09
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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

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