Methyl 3-hydroxy-5-nitrobenzoate - ≥95% , CAS No.55076-32-9

CAS: 55076-32-9 Cat. No.: M185162 Fórmula: C₈H₇NO₅ Peso molecular: 197.1

GRADE & PURITY ≥95%

Synonyms

AKOS005442449 | 3-hydroxy-5-nitrobenzoic acid methyl ester | Z1198153666 | STK366081 | methyl3-hydroxy-5-nitro-benzoate | SY103815 | Methyl 3-hydroxy-5-nitrobenzoate | methyl 3-hydroxy-5-nitro-benzoate | MFCD00463877 | HTYJYEKZUXJKKW-UHFFFAOYSA-N | Benzoi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS005442449 | 3-hydroxy-5-nitrobenzoic acid methyl ester | Z1198153666 | STK366081 | methyl3-hydroxy-5-nitro-benzoate | SY103815 | Methyl 3-hydroxy-5-nitrobenzoate | methyl 3-hydroxy-5-nitro-benzoate | MFCD00463877 | HTYJYEKZUXJKKW-UHFFFAOYSA-N | Benzoi

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=CC(=C1)O)[N+](=O)[O-]
• IUPAC Name: methyl 3-hydroxy-5-nitrobenzoate
• InChIKey: HTYJYEKZUXJKKW-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,10H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=CC(=C1)O)[N+](=O)[O-]
• Peso molecular: 197.1
• Reaxy-Rn: 2114866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2114866&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Methyl esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 197.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥95% 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 55076-32-9, the molecular formula is C8H7NO5, and the molecular weight is 197.1 g/mol. InChIKey HTYJYEKZUXJKKW-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.