Ethyl 4-Nitrophenylacetate - ≥98%(GC) , CAS No.5445-26-1

CAS: 5445-26-1 Cat. No.: E156513 Molecular Weight: 209.2 EC Number: 226-646-5

GRADE & PURITY ≥98%(GC)

Synonyms

STL200451 | Acetic acid, (p-nitrophenyl)-, ethyl ester | AKOS005203451 | Benzeneacetic acid, 4-nitro-, ethyl ester | ethyl(4-nitrophenyl)acetate | p-nitrophenylacetic acid ethyl ester | SCHEMBL16976416 | Ethyl 4-nitrophenylacetate | ethyl 4-nitrophenyl-ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STL200451 | Acetic acid, (p-nitrophenyl)-, ethyl ester | AKOS005203451 | Benzeneacetic acid, 4-nitro-, ethyl ester | ethyl(4-nitrophenyl)acetate | p-nitrophenylacetic acid ethyl ester | SCHEMBL16976416 | Ethyl 4-nitrophenylacetate | ethyl 4-nitrophenyl-ac

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185742
• Canonical Smiles: CCOC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: ethyl 2-(4-nitrophenyl)acetate
• InChIKey: DWDRNKYLWMKWTH-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 209.2
• Reaxy-Rn: 2053241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2053241&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 Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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): 196°C/20mmHg
• Melt Point(°C): 60-66℃
• Molecular Weight: 209.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• 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