4-Fluoro-5-(1h-imidazol-1-yl)-2-nitrobenzoic acid - ≥95% , CAS No.1141669-65-9

CAS: 1141669-65-9 Cat. No.: F179560 Molecular Weight: 251.2 PubChem CID: 53429611

GRADE & PURITY ≥95%

Synonyms

1141669-65-9 | SY004949 | 4-FLUORO-5-(1H-IMIDAZOL-1-YL)-2-NITROBENZOIC ACID | Benzoic acid, 4-fluoro-5-(1H-imidazol-1-yl)-2-nitro- | AS-32476 | 4-Fluoro-5-(1-imidazolyl)-2-nitrobenzoicAcid | FT-0710661 | DTXSID701219659 | AMY20349 | AKOS011264886 | 4-fluo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1141669-65-9 | SY004949 | 4-FLUORO-5-(1H-IMIDAZOL-1-YL)-2-NITROBENZOIC ACID | Benzoic acid, 4-fluoro-5-(1H-imidazol-1-yl)-2-nitro- | AS-32476 | 4-Fluoro-5-(1-imidazolyl)-2-nitrobenzoicAcid | FT-0710661 | DTXSID701219659 | AMY20349 | AKOS011264886 | 4-fluo

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
• IUPAC Name: 4-fluoro-5-imidazol-1-yl-2-nitrobenzoic acid
• InChIKey: MRXQKKIAHFIDNX-UHFFFAOYSA-N
• INCHI: 1S/C10H6FN3O4/c11-7-4-8(14(17)18)6(10(15)16)3-9(7)13-2-1-12-5-13/h1-5H,(H,15,16)
• Isomeric SMILES: C1=CN(C=N1)C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
• PubChem CID: 53429611
• Molecular Weight: 251.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Phenylimidazoles 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds Fluorobenzenes N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - 1-phenylimidazole - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Benzoyl - Imidazolyl carboxylic acid derivative - Nitroaromatic compound - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - N-substituted imidazole - Imidazole - Azole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 251.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 251.034 Da
• Monoisotopic Mass: 251.034 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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