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3-(2-Nitro-4-trifluoromethylphenoxy)phenylboronic acid - 95%, high purity , CAS No.1072945-94-8

COA

Grade & Purity:

≥95%

Cas Number: 1072945-94-8
Molecular Weight: 327
PubChem CID: 45933676

In stock

Item Number

N179196

Grouped product items
SKU	Size	Availability	Price
N179196-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$63.90
N179196-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$286.90
N179196-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,289.90

Basic Description

Synonyms	1072945-94-8 \| (3-(2-Nitro-4-(trifluoromethyl)phenoxy)phenyl)boronic acid \| 3-(2-Nitro-4-trifluoromethylphenoxy)phenylboronic acid \| 3-[2-Nitro-4-(trifluoromethyl)phenoxy]benzeneboronic acid \| [3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]boronic acid \| (3-(2-Nitro
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Diphenylethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylethers
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylethers
Alternative Parents	Diarylethers Trifluoromethylbenzenes Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Organic oxoazanium compounds Alkyl fluorides Organofluorides Organometalloid compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organic zwitterions
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylether - Diaryl ether - Trifluoromethylbenzene - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic metalloid salt - Ether - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organooxygen compound - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Organic salt - Organic zwitterion - Alkyl fluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
INCHI	InChI=1S/C13H9BF3NO5/c15-13(16,17)8-4-5-12(11(6-8)18(21)22)23-10-3-1-2-9(7-10)14(19)20/h1-7,19-20H
InChIKey	UYSSHRQLWIRFRP-UHFFFAOYSA-N
Smiles	B(C1=CC(=CC=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])(O)O
Isomeric SMILES	B(C1=CC(=CC=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])(O)O
PubChem CID	45933676
Molecular Weight	327

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	327.020 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	327.053 Da
Monoisotopic Mass	327.053 Da
Topological Polar Surface Area	95.500 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	417.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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