6-Nitrocoumarin - ≥98%(GC) , CAS No.2725-81-7

CAS: 2725-81-7 Cat. No.: N132914 Summenformel: C₉H₅NO₄ Molekulargewicht: 191.14 EG-Nummer: 220-341-0

GRADE & PURITY ≥98%(GC)

Synonyms

D77712 | 6-Nitro-2H-chromen-2-one # | NSC 46626 | 6-Nitro-2-benzopyrone | U-83860 | NSC46626 | NSC-46626 | F0415-0021 | 6-Nitro-2H-chromen-2-one | EINECS 220-341-0 | Coumarin, 6-nitro- | 6-nitrochromen-2-one | DTXSID4046315 | 6-Nitro-2H-1-benzopyran-2-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

D77712 | 6-Nitro-2H-chromen-2-one # | NSC 46626 | 6-Nitro-2-benzopyrone | U-83860 | NSC46626 | NSC-46626 | F0415-0021 | 6-Nitro-2H-chromen-2-one | EINECS 220-341-0 | Coumarin, 6-nitro- | 6-nitrochromen-2-one | DTXSID4046315 | 6-Nitro-2H-1-benzopyran-2-one

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 504755008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755008
• Kanonisches Lächeln: C1=CC2=C(C=CC(=O)O2)C=C1[N+](=O)[O-]
• IUPAC Name: 6-nitrochromen-2-one
• InChIKey: RMERXEXZXIVNBF-UHFFFAOYSA-N
• INCHI: 1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H
• Isomere SMILES: C1=CC2=C(C=CC(=O)O2)C=C1[N+](=O)[O-]
• Molekulargewicht: 191.14
• Reaxy-Rn: 166079
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=166079&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Nitroaromatic compounds Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Nitroaromatic compound - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

• Empfindlichkeit: Moisture sensitive
• Schmelzpunkt (°C): 191 °C
• Molekulargewicht: 191.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.022 Da
• Monoisotopic Mass: 191.022 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 294.000
• 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

Referenzen

1. Tianbing Zhou, Yuxin Xu, Yingtong Chen, Zhengbin Tang, Erxin Wang, Mengmeng Li, Mingrui Dou, Zhijia Zhang, Tao Zhang, Shujun Huang, Shuxian Gu, Shuai Wang, Ranfeng Sun, Dong Li.  (2025)  Streptomyces-Induced 6-Nitrocoumarin Coordinates Rhizosphere Microbiome Recruitment for Pepper Blight Suppression.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40999732] [10.1021/acs.jafc.5c08807]

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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 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 2725-81-7, the molecular formula is C9H5NO4, and the molecular weight is 191.14 g/mol. InChIKey RMERXEXZXIVNBF-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.