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3-(4-Fluorophenyl)pentanedioic acid - ≥95%, high purity , CAS No.3449-63-6

COA

Grade & Purity:

≥95%

Cas Number: 3449-63-6
Molecular Weight: 226.2
PubChem CID: 76990

In stock

Item Number

P694566

Grouped product items
SKU	Size	Availability	Price
P694566-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$61.90
P694566-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$104.90
P694566-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$294.90
P694566-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,203.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Phenylpropanoic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Fluorobenzenes Dicarboxylic acids and derivatives Aryl fluorides Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
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-(4-fluorophenyl)pentanedioic acid
INCHI	InChI=1S/C11H11FO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKey	CNZZQTFKXGQNLI-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)F
Isomeric SMILES	C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)F
PubChem CID	76990
Molecular Weight	226.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	226.200 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	226.064 Da
Monoisotopic Mass	226.064 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	243.000
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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