1-(4-Chlorophenyl)-1-cyclopentanecarboxylic Acid - ≥98%(GC) , CAS No.80789-69-1

CAS: 80789-69-1 Cat. No.: C153652 Peso molecular: 224.68 Número EC: 279-552-1

GRADE & PURITY ≥98%(GC)

Synonyms

QJNFJEMGWIQMJT-UHFFFAOYSA-N | AKOS000109357 | NSC123457 | NSC-123457 | 1-(4-chlorophenyl)cyclopentanecarboxylic | TS-03205 | Motilex | SR-01000150107 | AB01334231-02 | DTXSID30230636 | F16013 | NSC 123457 | BB 0245007 | EINECS 279-552-1 | EN300-20611 | F0

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

QJNFJEMGWIQMJT-UHFFFAOYSA-N | AKOS000109357 | NSC123457 | NSC-123457 | 1-(4-chlorophenyl)cyclopentanecarboxylic | TS-03205 | Motilex | SR-01000150107 | AB01334231-02 | DTXSID30230636 | F16013 | NSC 123457 | BB 0245007 | EINECS 279-552-1 | EN300-20611 | F0

Especificaciones y pureza

≥98%(GC)

Mecanismos bioquímicos y fisiológicos

1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid reacts with diorganotin(IV) oxide or dichloride to yield organotin(IV) complexes having antitumor activities against various human cancer cell lines.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504756368
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756368
• Sonrisas canónicas: C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
• InChIKey: QJNFJEMGWIQMJT-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
• Isómeros SMILES: C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)O
• WGK Alemania: 3
• Peso molecular: 224.68
• Reaxy-Rn: 1876685
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876685&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 164 °C
• Peso molecular: 224.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.06 Da
• Monoisotopic Mass: 224.06 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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