3-(3-Chlorophenyl)propionicacid - ≥97% , CAS No.21640-48-2

CAS: 21640-48-2 Cat. No.: C132834 Fórmula: C₉H₉ClO₂ Peso molecular: 184.62 Número CE: 626-900-9

GRADE & PURITY ≥97%

Synonyms

2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one | 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, monohydrate | Benzenepropanoic acid, 3-chloro- | AM20061104 | BCP04483 | BP-20160 | SCHEMBL15761 | 3-(3-C

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one | 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, monohydrate | Benzenepropanoic acid, 3-chloro- | AM20061104 | BCP04483 | BP-20160 | SCHEMBL15761 | 3-(3-C

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 488188504
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188504
• Sorrisos canónicos: C1=CC(=CC(=C1)Cl)CCC(=O)O
• IUPAC Name: 3-(3-chlorophenyl)propanoic acid
• InChIKey: CLTDVBQNUHHYCA-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• SMILES isoméricas: C1=CC(=CC(=C1)Cl)CCC(=O)O
• WGK Alemanha: 3
• Peso molecular: 184.62
• Reaxy-Rn: 1947444
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Data sources

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

Alvos associados (não humanos)

fabI Enoyl-[acyl-carrier-protein] reductase (206 Activities)

Discover Target: fabI

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 184.620 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 21640-48-2, the molecular formula is C9H9ClO2, and the molecular weight is 184.62 g/mol. InChIKey CLTDVBQNUHHYCA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.