5-(3,5-Dichlorophenyl)nicotinic acid - ≥97% , CAS No.887973-53-7

CAS: 887973-53-7 Cat. No.: D187796 Molecular Weight: 268.1 PubChem CID: 24729801

GRADE & PURITY ≥97%

Synonyms

A842906 | AKOS015999298 | J-516153 | BS-25801 | 5-(3,5-DICHLOROPHENYL)NICOTINIC ACID | 5-(3,5-Dichlorophenyl)-nicotinic acid | MFCD06410288 | 5-[3,5-bis(chloranyl)phenyl]pyridine-3-carboxylic acid | AB24312 | DTXSID10646978 | 5-(3,5-dichlorophenyl)pyridin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A842906 | AKOS015999298 | J-516153 | BS-25801 | 5-(3, 5-DICHLOROPHENYL)NICOTINIC ACID | 5-(3, 5-Dichlorophenyl)-nicotinic acid | MFCD06410288 | 5-[3, 5-bis(chloranyl)phenyl]pyridine-3-carboxylic acid | AB24312 | DTXSID10646978 | 5-(3, 5-dichlorophenyl)pyridin

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1Cl)Cl)C2=CC(=CN=C2)C(=O)O
• IUPAC Name: 5-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
• InChIKey: JBANHRCWVIXXHZ-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2NO2/c13-10-2-7(3-11(14)4-10)8-1-9(12(16)17)6-15-5-8/h1-6H,(H,16,17)
• Isomeric SMILES: C1=C(C=C(C=C1Cl)Cl)C2=CC(=CN=C2)C(=O)O
• PubChem CID: 24729801
• Molecular Weight: 268.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 268.090 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.985 Da
• Monoisotopic Mass: 266.985 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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