3-Nitrophenylboronic acid

CAT: 0013-GTR19245836-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0013-GTR19245836-01Size:25 g

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Description

3-Nitrophenylboronic acid have various application in organic chmistry. such as: facilitates the ene carbocyclization of acetylenic dicarbonyl compounds; participate in copper-catalyzed arylation; palladium-catalyzed decarboxylative coupling; Suzuki-Miyaura cross-coupling; and oxidative carbocyclization/arylation reactions.

CAS Number

13331-27-6

Field of Research

Infectious Disease & Virology

Purity

99.76% (May vary between batches)

Solubility

DMSO:180 mg/mL (1078.3 mM)

Smiles

OB (O) C1=CC=CC ([N+] ([O-]) =O) =C1

Molecular Formula

C6H6BNO4

Molecular Weight

166.93

Storage Conditions

Store at RT

Notes

For research use only.

Chemical Information

3-Nitrophenylboronic Acid

CAS Number	13331-27-6
PubChem CID	1677
IUPAC Name	(3-nitrophenyl)boronic acid
Molecular Formula	C6H6BNO4
Molecular Weight	166.93
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	169

SMILES

B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O

InChI

InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

InChIKey

ZNRGSYUVFVNSAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13331-27-6

CID: 1677

Formula: C6H6BNO4

MW: 166.93

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	166.93
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	167.0389878
Monoisotopic Mass	167.0389878
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	169
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

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Catalog	Name
TRC-N503105-1G	3-Nitrophenylboronic Acid
432399-01	4-Fluoro-3-nitrophenylboronic acid
430068-01	4-Acetoxy-3-nitrophenylboronic acid
425674-01	3-Fluoro-4-nitrophenylboronic acid
425253-01	3-Cyano-5-nitrophenylboronic acid
423146-01	3- (Cyclopropylaminocarbonyl) -5-nitrophenylboronic acid
283507-01	4-Methyl-3-nitrophenylboronic acid
269293-01	4-Chloro-3-nitrophenylboronic acid
sc-260865A	3-Carboxy-5-nitrophenylboronic acid
sc-288819	3- (Dimethylcarbamoyl) -5-nitrophenylboronic acid

3-Nitrophenylboronic acid

Chemical Information

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