Ethyl 3-hydroxy-4-nitrobenzoate - ≥98% , CAS No.717-01-1

CAS: 717-01-1 Cat. No.: E186218 Summenformel: C₉H₉NO₅ Molekulargewicht: 211.2

GRADE & PURITY ≥98%

Synonyms

AKOS016003336 | SCHEMBL460048 | Ethyl 3-hydroxy-4-nitrobenzoate | VDARTPBFQUTSTO-UHFFFAOYSA-N | 3-hydroxy-4-nitrobenzoic acid ethyl ester | 3-HYDROXY-4-NITRO-BENZOIC ACID ETHYL ESTER | MFCD06204637 | FT-0764438 | AKOS037629439 | 3- hydroxy-4-nitrobenzoic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS016003336 | SCHEMBL460048 | Ethyl 3-hydroxy-4-nitrobenzoate | VDARTPBFQUTSTO-UHFFFAOYSA-N | 3-hydroxy-4-nitrobenzoic acid ethyl ester | 3-HYDROXY-4-NITRO-BENZOIC ACID ETHYL ESTER | MFCD06204637 | FT-0764438 | AKOS037629439 | 3- hydroxy-4-nitrobenzoic

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])O
• IUPAC Name: ethyl 3-hydroxy-4-nitrobenzoate
• InChIKey: VDARTPBFQUTSTO-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,11H,2H2,1H3
• Isomere SMILES: CCOC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])O
• Molekulargewicht: 211.2
• Reaxy-Rn: 2697092
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697092&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: m-Hydroxybenzoic acid esters Nitrophenols Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - 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

• Molekulargewicht: 211.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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 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.

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 717-01-1, the molecular formula is C9H9NO5, and the molecular weight is 211.2 g/mol. InChIKey VDARTPBFQUTSTO-UHFFFAOYSA-N.