2-(5-Chloro-3-fluoropyridin-2-yl)acetic acid - ≥98% , CAS No.1214323-94-0

CAS: 1214323-94-0 Cat. No.: C180158 Molecular Weight: 189.6

GRADE & PURITY ≥98%

Synonyms

2-(5-Chloro-3-fluoropyridin-2-yl)aceticacid | (5-Chloro-3-fluoro-2-pyridinyl)acetic acid | DTXSID90695525 | AKOS015893142 | BS-25426 | 1214323-94-0 | 2-Carboxymethyl-5-chloro-3-fluoropyridine | A891785 | (5-Chloro-3-fluoropyridin-2-yl)acetic acid | 2-(5-C

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(5-Chloro-3-fluoropyridin-2-yl)aceticacid | (5-Chloro-3-fluoro-2-pyridinyl)acetic acid | DTXSID90695525 | AKOS015893142 | BS-25426 | 1214323-94-0 | 2-Carboxymethyl-5-chloro-3-fluoropyridine | A891785 | (5-Chloro-3-fluoropyridin-2-yl)acetic acid | 2-(5-C

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC(=C1F)CC(=O)O)Cl
• IUPAC Name: 2-(5-chloro-3-fluoropyridin-2-yl)acetic acid
• InChIKey: LRZZWXBVJOCXJS-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClFNO2/c8-4-1-5(9)6(10-3-4)2-7(11)12/h1,3H,2H2,(H,11,12)
• Isomeric SMILES: C1=C(C=NC(=C1F)CC(=O)O)Cl
• Molecular Weight: 189.6
• Reaxy-Rn: 55860543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55860543&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Aryl fluorides Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 189.570 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.999 Da
• Monoisotopic Mass: 188.999 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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