Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Benzyl bromides Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Benzyl bromide - Benzyl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Descripción	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

Estructura 3D

Mecanismos de acción

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

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Analytical Chart:

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2 results found

Lot Number	Certificate Type	Fecha	Articulo
K2103318	Certificate of Analysis	Aug 04, 2023	B139144
K2103512	Certificate of Analysis	Aug 04, 2023	B139144

Propiedades químicas y físicas

Peso molecular	215.040 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	213.963 Da
Monoisotopic Mass	213.963 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147.000
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

Pubchem Sid	504758077
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504758077
Sonrisas canónicas	C1=CC(=CC(=C1)C(=O)O)CBr
IUPAC Name	3-(bromomethyl)benzoic acid
InChIKey	FTPAHNNMUYOHOB-UHFFFAOYSA-N
INCHI	1S/C8H7BrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
Isómeros SMILES	C1=CC(=CC(=C1)C(=O)O)CBr
WGK Alemania	3
Peso molecular	215.04
Reaxy-Rn	637115
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637115&ln=

3-(Bromomethyl)benzoic acid - ≥98% , CAS No.6515-58-8

Specifications