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3-Ethoxycarbonyl-5-nitrobenzeneboronic acid - ≧95%, high purity , CAS No.850568-37-5

COA

Grade & Purity:

≥95%

Cas Number: 850568-37-5
Molecular Weight: 238.99
MDL number: MFCD03788422
PubChem CID: 2773402

In stock

Item Number

B301418

Grouped product items
SKU	Size	Availability	Price	Qty
B301418-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$275.90
B301418-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$962.90

Basic Description

Synonyms	850568-37-5 \| (3-ethoxycarbonyl-5-nitrophenyl)boronic acid \| 3-ETHOXYCARBONYL-5-NITROPHENYLBORONIC ACID \| 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid \| (3-(ethoxycarbonyl)-5-nitrophenyl)boronic acid \| [3-(ethoxycarbonyl)-5-nitrophenyl]boronic acid \| (3-Ethoxycarbon
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzoic acids and derivatives
Alternative Parents	Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Boronic acids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic metalloid salts Organic oxides Hydrocarbon derivatives Organoboron compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic metalloid salt - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organoboron compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
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-ethoxycarbonyl-5-nitrophenyl)boronic acid
INCHI	InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
InChIKey	JTIBFRZYCUDXOK-UHFFFAOYSA-N
Smiles	B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC)(O)O
Isomeric SMILES	B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC)(O)O
Molecular Weight	238.99
Reaxy-Rn	21487599
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21487599&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	158-163°C
Molecular Weight	238.990 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	239.06 Da
Monoisotopic Mass	239.06 Da
Topological Polar Surface Area	113.000 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	292.000
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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