5-(4-Chloro-2-nitrophenyl)-2-furoic acid - ≥97% , CAS No.95611-88-4

CAS: 95611-88-4 Cat. No.: C1364423 Peso molecular: 267.63 Número EC: 620-931-1 PubChem CID: 688282

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=CC=C(O2)C(=O)O
• IUPAC Name: 5-(4-chloro-2-nitrophenyl)furan-2-carboxylic acid
• InChIKey: CLKWMKZOQGSSJH-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClNO5/c12-6-1-2-7(8(5-6)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=CC=C(O2)C(=O)O
• PubChem CID: 688282
• Peso molecular: 267.63

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Furoic acids Nitroaromatic compounds Chlorobenzenes Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Furoic acid or derivatives - Nitroaromatic compound - Furoic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Furan - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 267.620 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 266.993 Da
• Monoisotopic Mass: 266.993 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 345.000
• 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