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

CAS: 116313-85-0 Cat. No.: D155950 Formula: C₇H₅NO₅ Peso molecolare: 183.12 Beilstein Registry Number: 8261 Numero EC: 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

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Argon charged,Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 488195630
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195630
• Sorrisi canonici: 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
• Isomeri SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
• RTECS: CU5665000
• Peso molecolare: 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
    • 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: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: soluble in water and methanol
• Sensibilità: air sensitive
• Punto di fusione (°C): 147℃
• Peso molecolare: 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

Riferimenti

1. Yue Wang, Jingyi Lin, Yonghuan Zhao, Weiguang Lv, Bo Liang, Peihua Li, Kaisheng Zhang, Xing-jiu Huang.  (2026)  Substituent-controlled phenoxy radicals drive cross-coupling transformation of tetracycline on δ-MnO2.  WATER RESEARCH,      [PMID:42531873] [10.1016/j.watres.2026.126580]

Domande frequenti

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.