2-(4-Nitrophenoxy)benzenecarboxylic acid - ≥95% , CAS No.6082-87-7

CAS: 6082-87-7 Cat. No.: N300380 Molecular Weight: 259.22

GRADE & PURITY ≥95%

Synonyms

o-(o-Nitrophenoxy)benzoic acid | SCHEMBL4452102 | 2-(4-nitrophenoxy)benzoicacid | AKOS004119749 | J-506085 | FT-0680335 | DTXSID10332586 | 2-(4-nitrophenoxy)benzenecarboxylic acid | o-carboxyphenyl p-nitrophenyl ether | MFCD01002507 | 2-(4-nitrophenoxy)be

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

o-(o-Nitrophenoxy)benzoic acid | SCHEMBL4452102 | 2-(4-nitrophenoxy)benzoicacid | AKOS004119749 | J-506085 | FT-0680335 | DTXSID10332586 | 2-(4-nitrophenoxy)benzenecarboxylic acid | o-carboxyphenyl p-nitrophenyl ether | MFCD01002507 | 2-(4-nitrophenoxy)be

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 2-(4-nitrophenoxy)benzoic acid
• InChIKey: LZYVYVIQKXALAF-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO5/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 259.22
• Reaxy-Rn: 2660990
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2660990&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Benzoic acids Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Melt Point(°C): 154-157°
• Molecular Weight: 259.209 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 259.048 Da
• Monoisotopic Mass: 259.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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