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

CAS: 31551-45-8 Cat. No.: D136223 Molecular Weight: 270.2 Beilstein Registry Number: 5262 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183263
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183263
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C=CC(=C3)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: LL9051000
• Molecular Weight: 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
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

PC-3 (62116 Activities)

Explore this target

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

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMF: soluble 25 mg/mL, clear (yellow to yellow-green)
• Melt Point(°C): 292-295°C
• Molecular Weight: 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