5-(4-Nitrophenyl)oxazole-4-carboxylic acid - ≥96% , CAS No.914220-30-7

CAS: 914220-30-7 Cat. No.: N188155 Molecular Weight: 234.2

GRADE & PURITY ≥96%

Synonyms

5-(4-NITROPHENYL)OXAZOLE-4-CARBOXYLIC ACID|914220-30-7|5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid|MFCD08558969|5-(4-Nitro-phenyl)-oxazole-4-carboxylic acid|5-(4-Nitrophenyl)oxazole-4-carboxylicacid|SCHEMBL15946999|DTXSID90598865|STK351475|AKOS0051674

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(4-NITROPHENYL)OXAZOLE-4-CARBOXYLIC ACID | 914220-30-7 | 5-(4-nitrophenyl)-1, 3-oxazole-4-carboxylic acid | MFCD08558969 | 5-(4-Nitro-phenyl)-oxazole-4-carboxylic acid | 5-(4-Nitrophenyl)oxazole-4-carboxylicacid | SCHEMBL15946999 | DTXSID90598865 | STK351475 | AKOS0051674

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C(N=CO2)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid
• InChIKey: PUWYNVGKYCYJJF-UHFFFAOYSA-N
• INCHI: 1S/C10H6N2O5/c13-10(14)8-9(17-5-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CC(=CC=C1C2=C(N=CO2)C(=O)O)[N+](=O)[O-]
• Molecular Weight: 234.2
• Reaxy-Rn: 47824916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47824916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds 4,5-disubstituted oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Nitrobenzene - Nitroaromatic compound - 4,5-disubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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

• Molecular Weight: 234.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 234.028 Da
• Monoisotopic Mass: 234.028 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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