4-(4-Nitrophenyl)benzoic acid - ≥98% , CAS No.92-89-7

CAS: 92-89-7 Cat. No.: N188330 Molecular Weight: 243.2

GRADE & PURITY ≥98%

Synonyms

NSC210796 | NSC-210796 | 4'-Nitro-[1,1'-biphenyl]-4-carboxylic acid | 4'-Nitro[1,1'-biphenyl]-4-carboxylic acid | (1,1'-Biphenyl)-4-carboxylic acid, 4'-nitro- | 4-Biphenylcarboxylic acid, 4'-nitro- | 4-nitro-4'-biphenyl carboxylic acid | [1, 4'-nitro- | E

Storage

Room temperature

Shipped In

Normal

Overview

application：

4'-Nitro[1,1'-biphenyl]-4-carboxylic Acid is an intermediate used in the synthesis of substituted biphenyl carboxylic acids, biphenylylacetic acids and aminobiphenyls.

Specifications

Synonyms

NSC210796 | NSC-210796 | 4'-Nitro-[1, 1'-biphenyl]-4-carboxylic acid | 4'-Nitro[1, 1'-biphenyl]-4-carboxylic acid | (1, 1'-Biphenyl)-4-carboxylic acid, 4'-nitro- | 4-Biphenylcarboxylic acid, 4'-nitro- | 4-nitro-4'-biphenyl carboxylic acid | [1, 4'-nitro- | E

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183834
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183834
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 4-(4-nitrophenyl)benzoic acid
• InChIKey: LYINHPAEAYJDIR-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
• Molecular Weight: 243.2
• Reaxy-Rn: 2215895
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215895&ln=

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: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 243.210 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• 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