2,4,6-Tri-tert-butylnitrosobenzene - ≥98% , CAS No.24973-59-9

CAS: 24973-59-9 Cat. No.: T161849 Molecular Weight: 275.44 EC Number: 246-553-3 PubChem CID: 90676

GRADE & PURITY ≥98%

Synonyms

AS-68087 | AKOS004120290 | OSICDPWAPKXXHT-UHFFFAOYSA-N | SZX3GP4GT9 | 1,3,5-Tri-tert-butyl-2-nitrosobenzene | 1,3,5-Tritert-butyl-2-nitrosobenzene | 1,3,5-tritert-butyl-2-nitroso-benzene | FT-0745688 | 2-Nitroso-1,3,5-tri-tert-butylbenzene | EINECS 246-55

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AS-68087 | AKOS004120290 | OSICDPWAPKXXHT-UHFFFAOYSA-N | SZX3GP4GT9 | 1, 3, 5-Tri-tert-butyl-2-nitrosobenzene | 1, 3, 5-Tritert-butyl-2-nitrosobenzene | 1, 3, 5-tritert-butyl-2-nitroso-benzene | FT-0745688 | 2-Nitroso-1, 3, 5-tri-tert-butylbenzene | EINECS 246-55

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)N=O)C(C)(C)C
• IUPAC Name: 1,3,5-tritert-butyl-2-nitrosobenzene
• InChIKey: OSICDPWAPKXXHT-UHFFFAOYSA-N
• INCHI: 1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)N=O)C(C)(C)C
• PubChem CID: 90676
• Molecular Weight: 275.44
• Reaxy-Rn: 1880006

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Sensitivity: Air Sensitive,Heat Sensitive
• Melt Point(°C): 168°C(lit.)
• Molecular Weight: 275.400 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 275.225 Da
• Monoisotopic Mass: 275.225 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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