N-(4-Chloro-3-nitrophenyl)-4-(trifluoromethyl)benzothioamide - ≥95% , CAS No.1257095-61-6

CAS: 1257095-61-6 Cat. No.: N1043127 Molecular Weight: 360.7 PubChem CID: 72942557

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=S)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: N-(4-chloro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
• InChIKey: YJGAJMDYGGYCBM-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClF3N2O2S/c15-11-6-5-10(7-12(11)20(21)22)19-13(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,23)
• Isomeric SMILES: C1=CC(=CC=C1C(=S)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(F)(F)F
• PubChem CID: 72942557
• Molecular Weight: 360.7

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: Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Thioamides Thiocarboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Thiocarbonyl compounds Organic oxides Organonitrogen compounds Alkyl fluorides Hydrocarbon derivatives Organic salts Organochlorides Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Thioamide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Thiocarboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Thiocarbonyl group - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organic salt - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 360.700 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 359.995 Da
• Monoisotopic Mass: 359.995 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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