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3-Fluoro-4-(pyrrolidine-1-carbonyl)phenylboronic acid - ≥98%, high purity , CAS No.874289-09-5

COA

Grade & Purity:

≥98%

Cas Number: 874289-09-5
Molecular Weight: 237.04
PubChem CID: 44717469

In stock

Item Number

F732170

Grouped product items
SKU	Size	Availability	Price	Qty
F732170-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$281.90
F732170-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$422.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 2-halobenzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	2-halobenzoic acids and derivatives
Alternative Parents	Benzamides Benzoyl derivatives N-acylpyrrolidines Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Boronic acids Amino acids and derivatives Tertiary amines Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2-halobenzoic acid or derivatives - Benzamide - Benzoyl - N-acylpyrrolidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
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-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
INCHI	InChI=1S/C11H13BFNO3/c13-10-7-8(12(16)17)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
InChIKey	CAXRHKUORHQHNG-UHFFFAOYSA-N
Smiles	B(C1=CC(=C(C=C1)C(=O)N2CCCC2)F)(O)O
Isomeric SMILES	B(C1=CC(=C(C=C1)C(=O)N2CCCC2)F)(O)O
PubChem CID	44717469
Molecular Weight	237.04

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)	107-109
Molecular Weight	237.040 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	237.097 Da
Monoisotopic Mass	237.097 Da
Topological Polar Surface Area	60.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	284.000
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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