3-Nitro-5-(trifluoromethyl)benzoyl chloride - ≥95% , CAS No.782-79-6

CAS: 782-79-6 Cat. No.: N1021068 Molecular Weight: 253.57 PubChem CID: 22608399

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C(=O)Cl
• IUPAC Name: 3-nitro-5-(trifluoromethyl)benzoyl chloride
• InChIKey: DQFYRJZINHXBSM-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF3NO3/c9-7(14)4-1-5(8(10,11)12)3-6(2-4)13(15)16/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C(=O)Cl
• PubChem CID: 22608399
• Molecular Weight: 253.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids and derivatives Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Acyl chlorides Organic oxoazanium compounds Organooxygen compounds Organic oxides Organic salts Organochlorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organooxygen compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 253.560 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 252.975 Da
• Monoisotopic Mass: 252.975 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 302.000
• 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