2-Fluoro-3-methylbenzoyl chloride - ≥98% , CAS No.1000339-85-4

CAS: 1000339-85-4 Cat. No.: F1017186 Molecular Weight: 172.58 PubChem CID: 21690385

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C(=O)Cl)F
• IUPAC Name: 2-fluoro-3-methylbenzoyl chloride
• InChIKey: NSTPTACIJICVFN-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFO/c1-5-3-2-4-6(7(5)10)8(9)11/h2-4H,1H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C(=O)Cl)F
• PubChem CID: 21690385
• Molecular Weight: 172.58

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 2-halobenzoic acids and derivatives

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

• Molecular Weight: 172.580 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.009 Da
• Monoisotopic Mass: 172.009 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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. Wang Jing, Li Shuangbao, Ren Lu, Wang Zian, Liu Yanqi, Zhang Dawei.  (2025)  The turn-off fluorescent chemical sensor based on imidazole structure for highly selective and accurate detection of Cu2+ ion in living cells.  RESEARCH ON CHEMICAL INTERMEDIATES,      [PMID:] [10.1007/s11164-025-05725-y]

2. Wang Jing, Ren Lu, Liu Yanqi, Wang Ping, Chen Yujia, Zhang Dawei.  (2025)  A Turn-on Fluorescent Chemical Sensor Based on Imidazole-Schiff Base Structure for Al3+ Detection as Well as Applications.  JOURNAL OF FLUORESCENCE,      [PMID:40887514] [10.1007/s10895-025-04551-0]