4-Chloro-3,5-dinitrobenzamide , CAS No.20731-63-9

CAS: 20731-63-9 Cat. No.: C1361129 Formula: C₇H₄N₃O₅Cl Peso molecolare: 245.57 Numero EC: 243-998-5 PubChem CID: 88673

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)N

IUPAC Name

4-chloro-3,5-dinitrobenzamide

InChIKey

XIYABENEBOSULF-UHFFFAOYSA-N

INCHI

1S/C7H4ClN3O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,(H2,9,12)

Isomeri SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)N

PubChem CID

88673

Peso molecolare

245.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Organic nitro compound - C-nitro compound - Primary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 245.580 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 244.984 Da
• Monoisotopic Mass: 244.984 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 20731-63-9, the molecular formula is C7H4N3O5Cl, and the molecular weight is 245.57 g/mol. InChIKey XIYABENEBOSULF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.