Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Fluorobenzenes
Alternative Parents	Chlorobenzenes Aryl fluorides Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

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
L1904145	Certificate of Analysis	Sep 07, 2023	C122854
L2212420	Certificate of Analysis	Dec 15, 2022	C122854

Propiedades químicas y físicas

Punto de fusión (°C)	82-85°C
Peso molecular	188.580 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	188.004 Da
Monoisotopic Mass	188.004 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174.000
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	C1=C(C=C(C=C1F)Cl)CC(=O)O
IUPAC Name	2-(3-chloro-5-fluorophenyl)acetic acid
InChIKey	GFLQMGYDUPLXHZ-UHFFFAOYSA-N
INCHI	1S/C8H6ClFO2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
Isómeros SMILES	C1=C(C=C(C=C1F)Cl)CC(=O)O
Peso molecular	188.587
Reaxy-Rn	7869726
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7869726&ln=

3-Chloro-5-fluorophenylacetic acid - ≥97% , CAS No.202001-00-1

Specifications