1,1'-Biphenyl, 4-(1,1-dimethylethyl)-4'-nitro- - ≥95% , CAS No.279242-11-4

CAS: 279242-11-4 Cat. No.: B1362543 Molecular Weight: 255.317 PubChem CID: 3025979

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 1-tert-butyl-4-(4-nitrophenyl)benzene
• InChIKey: TYABARRZSWMSHQ-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(11-7-13)17(18)19/h4-11H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 3025979
• Molecular Weight: 255.317

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpropanes Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Nitrobenzene - Phenylpropane - Nitroaromatic compound - 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 - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Molecular Weight: 255.310 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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