Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Meta cresols
Alternative Parents	O-chlorophenols Toluenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	2-halophenol - M-cresol - 2-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
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

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

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

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	142.580 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	142.019 Da
Monoisotopic Mass	142.019 Da
Topological Polar Surface Area	20.200 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	94.900
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	CC1=C(C(=CC=C1)O)Cl
IUPAC Name	2-chloro-3-methylphenol
InChIKey	HKHXLHGVIHQKMK-UHFFFAOYSA-N
INCHI	1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
Isómeros SMILES	CC1=C(C(=CC=C1)O)Cl
CAS alternativo	608-26-4
PubChem CID	14852
Número ONU	3437
Grupo de embalaje	II
Peso molecular	142.58

2-chloro-3-methylphenol - ≥97% , CAS No.608-26-4

Specifications