Ethyl 2-(3-nitrophenyl)acetate - ≥98% , CAS No.14318-64-0

CAS: 14318-64-0 Cat. No.: E587231 Formule: C₁₀H₁₁NO₄ Poids moléculaire: 209.2

GRADE & PURITY ≥98%

Synonyms

Z1304608256 | A885006 | AKOS015951039 | ethyl(3-nitrophenyl)acetate | AM20020485 | (3-nitrophenyl)acetic acid ethyl ester | Benzeneacetic acid, 3-nitro-, ethyl ester | ethyl 2-(3-nitrophenyl)acetate | EN300-131455 | ethyl2-(3-nitrophenyl)acetate | SCHEMBL

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

Z1304608256 | A885006 | AKOS015951039 | ethyl(3-nitrophenyl)acetate | AM20020485 | (3-nitrophenyl)acetic acid ethyl ester | Benzeneacetic acid, 3-nitro-, ethyl ester | ethyl 2-(3-nitrophenyl)acetate | EN300-131455 | ethyl2-(3-nitrophenyl)acetate | SCHEMBL

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504767750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767750
• Sourires canoniques: CCOC(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
• IUPAC Name: ethyl 2-(3-nitrophenyl)acetate
• InChIKey: GVSTWFAYXHCBTH-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-2-15-10(12)7-8-4-3-5-9(6-8)11(13)14/h3-6H,2,7H2,1H3
• Isomères SMILES: CCOC(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
• Poids moléculaire: 209.2
• Reaxy-Rn: 2457682
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2457682&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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

Propriétés chimiques et physiques

• Poids moléculaire: 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: 236.000
• 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