2,4-DINITROPHENETOLE - ≥97% , CAS No.610-54-8

CAS: 610-54-8 Cat. No.: D171162 Formula: C₈H₈N₂O₅ Molecular Weight: 212.163 EC Number: 210-228-4

GRADE & PURITY ≥97%

Synonyms

NSC6227 | NSC-6227 | InChI=1/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3 | SCHEMBL1984504 | Tetrahydrofurfurylbenzoate | 2,4-Dinitrophenetol | BS-22807 | Phenetole,4-dinitro- | AKOS000414636 | YSOKMOXAGMIZFZ-UHFFFAOYSA- | MFCD00024224 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NSC6227 | NSC-6227 | InChI=1/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3 | SCHEMBL1984504 | Tetrahydrofurfurylbenzoate | 2,4-Dinitrophenetol | BS-22807 | Phenetole,4-dinitro- | AKOS000414636 | YSOKMOXAGMIZFZ-UHFFFAOYSA- | MFCD00024224 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752215
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752215
• Canonical Smiles: CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1-ethoxy-2,4-dinitrobenzene
• InChIKey: YSOKMOXAGMIZFZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 212.163
• Reaxy-Rn: 1884582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884582&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: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: C-nitro compound - aromatic ether

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): 211 °C/15 mmHg
• Melt Point(°C): 84-87°C
• Molecular Weight: 212.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 212.043 Da
• Monoisotopic Mass: 212.043 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 246.000
• 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