3,4-Difluorobenzoyl Chloride - ≥95%(GC) , CAS No.76903-88-3

CAS: 76903-88-3 Cat. No.: D134018 Molecular Weight: 176.55 EC Number: 278-570-7

GRADE & PURITY ≥95%(GC)

Synonyms

PS-10782 | 3,4-DIFLUORO BENZOYL CHLORIDE | Benzoyl chloride, 3,4-difluoro- | F2190-0069 | 3,4-difluorobezoyl chloride | EINECS 278-570-7 | MFCD00009930 | 3,4-diflourobenzoyl chloride | 3,4-difluorobenzoylchloride | STL374079 | 3,4-Difluorobenzoyl chloride

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-10782 | 3, 4-DIFLUORO BENZOYL CHLORIDE | Benzoyl chloride, 3, 4-difluoro- | F2190-0069 | 3, 4-difluorobezoyl chloride | EINECS 278-570-7 | MFCD00009930 | 3, 4-diflourobenzoyl chloride | 3, 4-difluorobenzoylchloride | STL374079 | 3, 4-Difluorobenzoyl chloride

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)Cl)F)F
• IUPAC Name: 3,4-difluorobenzoyl chloride
• InChIKey: RPQWXGVZELKOEU-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)Cl)F)F
• WGK Germany: 3
• Molecular Weight: 176.55
• Reaxy-Rn: 4177619
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4177619&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 4-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: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acyl halide - Acyl chloride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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

• Sensitivity: Moisture sensitive
• Refractive Index: 1.43
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78°C(lit.)
• Boil Point(°C): 44 °C/3 mmHg
• Molecular Weight: 176.550 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.984 Da
• Monoisotopic Mass: 175.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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