2-Nitrophenoxyacetyl Chloride - ≥95% , CAS No.20142-87-4

CAS: 20142-87-4 Cat. No.: N158957 Molecular Weight: 215.59 EC Number: 678-265-2

GRADE & PURITY ≥95%

Synonyms

Acetyl chloride, 2-(2-nitrophenoxy)- | BBL014868 | T72038 | N0236 | VS-04661 | AEWBGACGIKCIJH-UHFFFAOYSA- | STL197277 | DTXSID50462295 | o-nitrophenoxyacetyl chloride | FT-0683330 | InChI=1/C8H6ClNO4/c9-8(11)5-14-7-4-2-1-3-6(7)10(12)13/h1-4H,5H2 | 2-Nitro

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetyl chloride, 2-(2-nitrophenoxy)- | BBL014868 | T72038 | N0236 | VS-04661 | AEWBGACGIKCIJH-UHFFFAOYSA- | STL197277 | DTXSID50462295 | o-nitrophenoxyacetyl chloride | FT-0683330 | InChI=1/C8H6ClNO4/c9-8(11)5-14-7-4-2-1-3-6(7)10(12)13/h1-4H, 5H2 | 2-Nitro

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766294
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766294
• Canonical Smiles: C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)Cl
• IUPAC Name: 2-(2-nitrophenoxy)acetyl chloride
• InChIKey: AEWBGACGIKCIJH-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO4/c9-8(11)5-14-7-4-2-1-3-6(7)10(12)13/h1-4H,5H2
• Isomeric SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)Cl
• Molecular Weight: 215.59
• Reaxy-Rn: 3054530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3054530&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 Acyl chlorides Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Acyl chloride - Acyl halide - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic cation - 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: 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 43 °C
• Molecular Weight: 215.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.999 Da
• Monoisotopic Mass: 214.999 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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