2,7-Dinitro-9-fluorenone - ≥97% , CAS No.31551-45-8

CAS: 31551-45-8 Cat. No.: D136223 分子式: C₁₃H₆N₂O₅ 分子量: 270.2 Beilstein Registry Number: 5262 EC番号: 250-695-1

GRADE & PURITY ≥97%

Synonyms

9H-Fluoren-9-one, 2,7-dinitro- | AKOS015912847 | 2,7-Dinitrofluorenon | BDBM50134202 | BRN 1994019 | Fluoren-9-one,7-dinitro- | 2,7-Dinitrofluoren-9-one | Oprea1_707607 | 9-Oxo-2,7-dinitrofluorene | BBL002471 | EINECS 250-695-1 | CCRIS 2911 | Maybridge1_0

Storage

Room temperature

Shipped In

Normal

概要

2,7-Dinitro-9-fluorenone forms 1:1 Π-complex with tetrathiafulvalene.
2,7-Dinitro-9-fluorenone was used to develop sensor for determination of submicromolar concentrations of selected genotoxic nitro compounds using mercury meniscus modified silver solid amalgam electrode coupled with direct current voltammetry or differential pulse voltammetry. It was used to study mechanism of generation of spontaneous and mutation-induced deletion revertants of hisG428 in Salmonella tester strain TA102 .

Specifications

同義語

9H-Fluoren-9-one, 2,7-dinitro- | AKOS015912847 | 2,7-Dinitrofluorenon | BDBM50134202 | BRN 1994019 | Fluoren-9-one,7-dinitro- | 2,7-Dinitrofluoren-9-one | Oprea1_707607 | 9-Oxo-2,7-dinitrofluorene | BBL002471 | EINECS 250-695-1 | CCRIS 2911 | Maybridge1_0

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• パブケム・シド: 488183263
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488183263
• カノニカル・スマイル: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: 2,7-dinitrofluoren-9-one
• InChIKey: HDVGAFBXTXDYIB-UHFFFAOYSA-N
• INCHI: 1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H
• 異性体SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C=CC(=C3)[N+](=O)[O-]
• WGKドイツ: 3
• RTECS: LL9051000
• 分子量: 270.2
• Beilstein: 5262
• Reaxy-Rn: 1994019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1994019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Nitroaromatic compounds Aryl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Nitroaromatic compound - Aryl ketone - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

関連ターゲット（人間）

PC-3 (62116 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Salmonella typhimurium (15756 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc14a1 Urea transporter 1 (62 Activities)

Discover Target: Slc14a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMF: soluble 25 mg/mL, clear (yellow to yellow-green)
• 融点（°C）: 292-295°C
• 分子量: 270.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 270.028 Da
• Monoisotopic Mass: 270.028 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• 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

よくある質問

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 is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 31551-45-8, the molecular formula is C13H6N2O5, and the molecular weight is 270.2 g/mol. InChIKey HDVGAFBXTXDYIB-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.