5-(2-Nitrophenyl)furfural - ≥99% , CAS No.20000-96-8

CAS: 20000-96-8 Cat. No.: N168341 Molecular Weight: 217.18 EC Number: 624-559-0

GRADE & PURITY ≥99%

Synonyms

Z57313831 | J-012935 | 5-(2-Nitrophenyl)-2-furaldehyde | SB60996 | 5-(2-Nitro-phenyl)-furan-2-carbaldehyde | 5-(2-nitrophenyl)furan-2-carbaldehyde | 5-(2-Nitrophenyl)furfural | 5-(2-Nitrophenyl)furfural, 99% | SCHEMBL2322204 | BB 0245490 | J-516135 | 1,1-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

5-(2-Nitrophenyl)furfural is a furfural derivative

Specifications

Synonyms

Z57313831 | J-012935 | 5-(2-Nitrophenyl)-2-furaldehyde | SB60996 | 5-(2-Nitro-phenyl)-furan-2-carbaldehyde | 5-(2-nitrophenyl)furan-2-carbaldehyde | 5-(2-Nitrophenyl)furfural | 5-(2-Nitrophenyl)furfural, 99% | SCHEMBL2322204 | BB 0245490 | J-516135 | 1, 1-

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504759824
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759824
• Canonical Smiles: C1=CC=C(C(=C1)C2=CC=C(O2)C=O)[N+](=O)[O-]
• IUPAC Name: 5-(2-nitrophenyl)furan-2-carbaldehyde
• InChIKey: QBYRUURYXPVDAK-UHFFFAOYSA-N
• INCHI: 1S/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
• Isomeric SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)C=O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 217.18
• Reaxy-Rn: 185960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=185960&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aryl-aldehydes Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aryl-aldehyde - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Boil Point(°C): 105-107°C/30mmHg
• Melt Point(°C): 94-97 °C
• Molecular Weight: 217.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.038 Da
• Monoisotopic Mass: 217.038 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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