4-Nitroindan - ≥97% , CAS No.34701-14-9

CAS: 34701-14-9 Cat. No.: N339137 Formula: C₉H₉NO₂ Molecular Weight: 163.17

GRADE & PURITY ≥97%

Synonyms

1H-Indene, 2,3-dihydro-4-nitro-|4-nitroindane|2,3-Dihydro-4-nitro-1H-indene|4-nitro-2,3-dihydro-1H-indene|4-Nitroindan|4-Nitro-indan

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1H-Indene, 2,3-dihydro-4-nitro- | 4-nitroindane | 2,3-Dihydro-4-nitro-1H-indene | 4-nitro-2,3-dihydro-1H-indene | 4-Nitroindan | 4-Nitro-indan

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504758137

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758137

Canonical Smiles

C1CC2=C(C1)C(=CC=C2)[N+](=O)[O-]

IUPAC Name

4-nitro-2,3-dihydro-1H-indene

InChIKey

ZQABKMBXKCJTPM-UHFFFAOYSA-N

INCHI

1S/C9H9NO2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2

Isomeric SMILES

C1CC2=C(C1)C(=CC=C2)[N+](=O)[O-]

WGK Germany

3

Molecular Weight

163.17

Reaxy-Rn

1871639

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1871639&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a 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

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 105-107° C at 6 mmHg
• Melt Point(°C): 41-43° C
• Molecular Weight: 163.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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