3,4-Dihydroxy-5-nitrobenzaldehyde - ≥98%(GC) , CAS No.116313-85-0

CAS: 116313-85-0 Cat. No.: D155950 Formula: C₇H₅NO₅ Molecular Weight: 183.12 Beilstein Registry Number: 8261 EC Number: 441-810-8

GRADE & PURITY ≥98%(GC)

Synonyms

3,4-Dihydroxy-5-nitrobenzaldehyde | 3,4-Dihydroxy-5-nitro-benzaldehyde | 3,4-dihydroxy-5-nitrobenz-aldehyde | 3,4-dihydroxy5-nitrobenzaldehyde | 3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT) | 3,4-Dihydroxy-5-nitrobenzaldehyde; Entacapone Imp. C (EP); Entacapon

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3,4-Dihydroxy-5-nitrobenzaldehyde | 3,4-Dihydroxy-5-nitro-benzaldehyde | 3,4-dihydroxy-5-nitrobenz-aldehyde | 3,4-dihydroxy5-nitrobenzaldehyde | 3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT) | 3,4-Dihydroxy-5-nitrobenzaldehyde; Entacapone Imp. C (EP); Entacapon

Specifications & Purity

≥98%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488195630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195630

Canonical Smiles

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

IUPAC Name

3,4-dihydroxy-5-nitrobenzaldehyde

InChIKey

BBFJODMCHICIAA-UHFFFAOYSA-N

INCHI

1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H

Isomeric SMILES

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

RTECS

CU5665000

Molecular Weight

183.12

Beilstein

8261

Reaxy-Rn

3283877

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3283877&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: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Nitroaromatic compounds Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: soluble in water and methanol
• Sensitivity: air sensitive
• Melt Point(°C): 147℃
• Molecular Weight: 183.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 183.017 Da
• Monoisotopic Mass: 183.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 116313-85-0, the molecular formula is C7H5NO5, and the molecular weight is 183.12 g/mol. InChIKey BBFJODMCHICIAA-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.