HC Yellow No. 6 - ≥95% , CAS No.104333-00-8

CAS: 104333-00-8 Cat. No.: H1066231 Peso molecular: 280.21 Número EC: 410-010-0 PubChem CID: 5463805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCC(CO)O
• IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)anilino]propane-1,2-diol
• InChIKey: XDHQHBSDKYPJRG-UHFFFAOYSA-N
• INCHI: 1S/C10H11F3N2O4/c11-10(12,13)6-1-2-8(9(3-6)15(18)19)14-4-7(17)5-16/h1-3,7,14,16-17H,4-5H2
• Isómeros SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCC(CO)O
• PubChem CID: 5463805
• Peso molecular: 280.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines 1,3-aminoalcohols 1,2-diols 1,2-aminoalcohols Secondary alcohols Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - 1,3-aminoalcohol - 1,2-aminoalcohol - 1,2-diol - C-nitro compound - Secondary alcohol - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Alcohol - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Organopnictogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 280.067 Da
• Monoisotopic Mass: 280.067 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1