3-Chloro-2,4-difluorobenzoic acid - ≥98%(GC) , CAS No.154257-75-7

CAS: 154257-75-7 Cat. No.: C123895 Molecular Weight: 192.55 Beilstein Registry Number: 7290655 EC Number: 630-188-5

GRADE & PURITY ≥98%(GC)

Synonyms

AM62240 | AS-45989 | AC-26017 | CL8077 | 2,4-difluoro-3-chlorobenzoic acid | 3-Chloro-2,4-difluorobenzoic acid | 3-chloro-2,4-difluoro-benzoic Acid | EN300-122805 | FT-0615306 | SCHEMBL364951 | SY032141 | YGYZTZAEZMCPSC-UHFFFAOYSA-N | AKOS005255324 | DTXS

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM62240 | AS-45989 | AC-26017 | CL8077 | 2, 4-difluoro-3-chlorobenzoic acid | 3-Chloro-2, 4-difluorobenzoic acid | 3-chloro-2, 4-difluoro-benzoic Acid | EN300-122805 | FT-0615306 | SCHEMBL364951 | SY032141 | YGYZTZAEZMCPSC-UHFFFAOYSA-N | AKOS005255324 | DTXS

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488193513
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193513
• Canonical Smiles: C1=CC(=C(C(=C1C(=O)O)F)Cl)F
• IUPAC Name: 3-chloro-2,4-difluorobenzoic acid
• InChIKey: YGYZTZAEZMCPSC-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF2O2/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2H,(H,11,12)
• Isomeric SMILES: C1=CC(=C(C(=C1C(=O)O)F)Cl)F
• Molecular Weight: 192.55
• Beilstein: 7290655
• Reaxy-Rn: 7290655
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7290655&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organochlorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 174-177°C
• Molecular Weight: 192.550 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 191.979 Da
• Monoisotopic Mass: 191.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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

References

1. Mingguang Zhang, Zhongbao Bi, Yunyun Wang, Yuxun Zhao, Yang Yang, Yongqiang Zhu, Shifa Wang.  (2020)  A practical synthesis of 3-chloro-2,4-difluoro-5-hydroxybenzoic acid.  JOURNAL OF CHEMICAL RESEARCH,      [PMID:] [10.1177/1747519820932259]