Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Clase	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Halogenated fatty acids
Alternative Parents	Dicarboxylic acids and derivatives Alpha-halocarboxylic acids Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Halogenated fatty acid - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Descripción	This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Fecha	Articulo
A2127163	Certificate of Analysis	Dec 05, 2024	D193098
A2127162	Certificate of Analysis	Dec 05, 2024	D193098

Propiedades químicas y físicas

Peso molecular	168.100 g/mol
XLogP3	0.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	168.023 Da
Monoisotopic Mass	168.023 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	177.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C(CC(C(=O)O)(F)F)C(=O)O
IUPAC Name	2,2-difluoropentanedioic acid
InChIKey	PIVAHSCRTJPWJU-UHFFFAOYSA-N
INCHI	1S/C5H6F2O4/c6-5(7,4(10)11)2-1-3(8)9/h1-2H2,(H,8,9)(H,10,11)
Isómeros SMILES	C(CC(C(=O)O)(F)F)C(=O)O
Peso molecular	168.1
Reaxy-Rn	1777419
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1777419&ln=

Specifications

Documentation