3-(3-Fluoro-2-methylphenyl)-5-nitrobenzoic acid - ≥97% , CAS No.1261962-57-5

CAS: 1261962-57-5 Cat. No.: F1343286 Molecular Weight: 275.23

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1F)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-(3-fluoro-2-methylphenyl)-5-nitrobenzoic acid
• InChIKey: ANIRPDNZSQTMEV-UHFFFAOYSA-N
• INCHI: 1S/C14H10FNO4/c1-8-12(3-2-4-13(8)15)9-5-10(14(17)18)7-11(6-9)16(19)20/h2-7H,1H3,(H,17,18)
• Molecular Weight: 275.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Toluenes Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organofluorides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Biphenyl - Nitrobenzene - Benzoic acid or derivatives - Benzoic acid - Nitroaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - Toluene - Aryl halide - Aryl fluoride - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 275.230 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 275.059 Da
• Monoisotopic Mass: 275.059 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 384.000
• 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