5'-Chloro-2'-methoxy-(1,1'-biphenyl)-3-carboxylic acid - ≥95% , CAS No.1170133-64-8

CAS: 1170133-64-8 Cat. No.: C1034131 Peso molecular: 262.690 Número EC: 825-843-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)Cl)C2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-(5-chloro-2-methoxyphenyl)benzoic acid
• InChIKey: BLCXFSUTKOZWLS-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO3/c1-18-13-6-5-11(15)8-12(13)9-3-2-4-10(7-9)14(16)17/h2-8H,1H3,(H,16,17)
• Peso molecular: 262.690

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Carboxylic acid - Carboxylic acid derivative - Ether - Organic oxygen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl 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

• Peso molecular: 262.690 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 262.04 Da
• Monoisotopic Mass: 262.04 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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