Ethyl 4-amino-3-nitrobenzoate - ≥98% , CAS No.76918-64-4

CAS: 76918-64-4 Cat. No.: E186517 Summenformel: C₉H₁₀N₂O₄ Molekulargewicht: 210.2

GRADE & PURITY ≥98%

Synonyms

HPCYANYWTUCLMH-UHFFFAOYSA-N | Ethyl 3-nitro-4-aminobenzoate | EN300-6510658 | ethyl 4-amino-3-nitrobenzoate | Ethyl 4-amino-3-nitro-benzoate | ETHYL4-AMINO-3-NITROBENZOATE | SCHEMBL752500 | SB76842 | AS-8526 | 4-Amino-3-nitrobenzoic acid ethyl ester | 4-A

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

HPCYANYWTUCLMH-UHFFFAOYSA-N | Ethyl 3-nitro-4-aminobenzoate | EN300-6510658 | ethyl 4-amino-3-nitrobenzoate | Ethyl 4-amino-3-nitro-benzoate | ETHYL4-AMINO-3-NITROBENZOATE | SCHEMBL752500 | SB76842 | AS-8526 | 4-Amino-3-nitrobenzoic acid ethyl ester | 4-A

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]

IUPAC Name

ethyl 4-amino-3-nitrobenzoate

InChIKey

HPCYANYWTUCLMH-UHFFFAOYSA-N

INCHI

1S/C9H10N2O4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2,10H2,1H3

Isomere SMILES

CCOC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]

Molekulargewicht

210.2

Reaxy-Rn

3312245

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3312245&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Amino acids and derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Primary amines Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Organic nitro compound - Carboxylic acid ester - C-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 - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 210.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 76918-64-4, the molecular formula is C9H10N2O4, and the molecular weight is 210.2 g/mol. InChIKey HPCYANYWTUCLMH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.