5-Hydroxy-2-nitrobenzaldehyde - ≥98% , CAS No.42454-06-8

CAS: 42454-06-8 Cat. No.: H120327 分子式: C₇H₅NO₄ 分子量: 167.12 Beilstein Registry Number: 1910196 EC番号: 255-832-9

GRADE & PURITY ≥98%

Synonyms

2-Nitro-5-hydroxybenzaldehyde | NSC 93899 | STL558475 | 5-hydroxy-2-nitro benzaldehyde | doi:10.14272/XLYPHUGUKGMURE-UHFFFAOYSA-N.1 | UNII-VA926Z93IF | 10.14272/XLYPHUGUKGMURE-UHFFFAOYSA-N.1 | BRN 1910196 | A6929 | EN300-91728 | MFCD00007332 | PS-3960 | E

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

同義語

2-Nitro-5-hydroxybenzaldehyde | NSC 93899 | STL558475 | 5-hydroxy-2-nitro benzaldehyde | doi:10.14272/XLYPHUGUKGMURE-UHFFFAOYSA-N.1 | UNII-VA926Z93IF | 10.14272/XLYPHUGUKGMURE-UHFFFAOYSA-N.1 | BRN 1910196 | A6929 | EN300-91728 | MFCD00007332 | PS-3960 | E

仕様と純度

≥98%

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504753584
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504753584
• カノニカル・スマイル: C1=CC(=C(C=C1O)C=O)[N+](=O)[O-]
• IUPAC Name: 5-hydroxy-2-nitrobenzaldehyde
• InChIKey: XLYPHUGUKGMURE-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H
• 異性体SMILES: C1=CC(=C(C=C1O)C=O)[N+](=O)[O-]
• WGKドイツ: 3
• RTECS: CU6700000
• 分子量: 167.12
• Beilstein: 1910196
• Reaxy-Rn: 1910196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Nitroaromatic compounds Benzoyl derivatives 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 - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in methanol.
• 感度: Air Sensitive
• 融点（°C）: 172°C
• 分子量: 167.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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

参考文献

1. Gang Yu, Qian Xu, Zhiyou Lei, Yanbing Lu, Weijian Xu, Ruoxi Wu.  (2022)  Novel polymeric platform produced by photodegradation-induced rearrangement for a multifunctional negative photoresist.  POLYMERS FOR ADVANCED TECHNOLOGIES,  34  (2): (597-604).  [PMID:] [10.1002/pat.5911]

2. Jiao-Yang Li, Liang Qiu, Xiao-Fei Xu, Cai-Yuan Pan, Chun-Yan Hong, Wen-Jian Zhang.  (2018)  Photo-responsive camptothecin-based polymeric prodrug coated silver nanoparticles for drug release behaviour tracking via the nanomaterial surface energy transfer (NSET) effect.  Journal of Materials Chemistry B,  6  (11): (1678-1687).  [PMID:32254284] [10.1039/C7TB02998E]

3. Cao Xueling, Li Guohui, He Danfeng, Li Fei.  (2026)  Fluorescence Turn-on Detection of Food Freshness Triggered by Competitive Displacement: Determination of Histamine Content in Fish.  Food Analytical Methods,  19  (2): (89).  [PMID:] [10.1007/s12161-026-02997-x]

よくある質問

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 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 42454-06-8, the molecular formula is C7H5NO4, and the molecular weight is 167.12 g/mol. InChIKey XLYPHUGUKGMURE-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.