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4-Borono-2-methylbenzoic acid - ≥97%, high purity , CAS No.191089-06-2

COA

Grade & Purity:

≥97%

Cas Number: 191089-06-2
Molecular Weight: 179.97
PubChem CID: 53216737

In stock

Item Number

B733246

Grouped product items
SKU	Size	Availability	Price	Qty
B733246-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$136.90
B733246-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$412.90

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	Benzoic acids
Alternative Parents	Benzoyl derivatives Toluenes Boronic acids Organic metalloid salts Carboxylic acids Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Toluene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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	4-borono-2-methylbenzoic acid
INCHI	InChI=1S/C8H9BO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,12-13H,1H3,(H,10,11)
InChIKey	JCNNWPPDDRQZJM-UHFFFAOYSA-N
Smiles	B(C1=CC(=C(C=C1)C(=O)O)C)(O)O
Isomeric SMILES	B(C1=CC(=C(C=C1)C(=O)O)C)(O)O
PubChem CID	53216737
Molecular Weight	179.97

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	179.970 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	180.059 Da
Monoisotopic Mass	180.059 Da
Topological Polar Surface Area	77.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	195.000
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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