7-Nitro-1-tetralone - ≥98%(GC) , CAS No.40353-34-2

CAS: 40353-34-2 Cat. No.: N158990 Molecular Weight: 191.19 EC Number: 254-887-6

GRADE & PURITY ≥98%(GC)

Synonyms

7-nitro-3,4-dihydronaphthalen-1(2H)-one | 7-Nitro-1-tetralone | 1(2H)-NAPHTHALENONE, 3,4-DIHYDRO-7-NITRO- | 3,4-Dihydro-7-nitro-1(2H)-naphthalenone | 3-07-00-01423 (Beilstein Handbook Reference) | SY004799 | 7-nitro 1-tetralone | 7-nitro-3,4-dihydro-2H-na

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-nitro-3, 4-dihydronaphthalen-1(2H)-one | 7-Nitro-1-tetralone | 1(2H)-NAPHTHALENONE, 3, 4-DIHYDRO-7-NITRO- | 3, 4-Dihydro-7-nitro-1(2H)-naphthalenone | 3-07-00-01423 (Beilstein Handbook Reference) | SY004799 | 7-nitro 1-tetralone | 7-nitro-3, 4-dihydro-2H-na

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183305
• Canonical Smiles: C1CC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C1
• IUPAC Name: 7-nitro-3,4-dihydro-2H-naphthalen-1-one
• InChIKey: GWAQYWSNCVEJMW-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2
• Isomeric SMILES: C1CC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C1
• Molecular Weight: 191.19
• Reaxy-Rn: 1570515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1570515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Tetralins Nitroaromatic compounds Aryl alkyl 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: 2-nitronaphthalene - Tetralin - Nitroaromatic compound - Aryl alkyl ketone - Aryl ketone - Ketone - 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 - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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

Chemical and Physical Properties

• Melt Point(°C): 107 °C
• Molecular Weight: 191.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• 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