4-tert-Butyl-2,6-dinitrophenol - ≥97%(GC) , CAS No.4097-49-8

CAS: 4097-49-8 Cat. No.: T162697 Molecular Weight: 240.22 Beilstein Registry Number: 6525 EC Number: 223-856-9 PubChem CID: 20042

GRADE & PURITY ≥97%(GC)

Synonyms

Phenol, 4-tert-butyl-2,6-dinitro- | SCHEMBL15851029 | SCHEMBL690829 | FT-0619483 | BS-42267 | W-106326 | AI3-19044 | 4-t-butyl-2,6-dinitrophenol | 4-(TERT-BUTYL)-2,6-DINITROPHENOL | AKOS004120167 | A825373 | M5S512RL03 | Phenol,1-dimethylethyl)-2,6-dinitr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Phenol, 4-tert-butyl-2, 6-dinitro- | SCHEMBL15851029 | SCHEMBL690829 | FT-0619483 | BS-42267 | W-106326 | AI3-19044 | 4-t-butyl-2, 6-dinitrophenol | 4-(TERT-BUTYL)-2, 6-DINITROPHENOL | AKOS004120167 | A825373 | M5S512RL03 | Phenol, 1-dimethylethyl)-2, 6-dinitr

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488182584
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182584
• Canonical Smiles: CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
• IUPAC Name: 4-tert-butyl-2,6-dinitrophenol
• InChIKey: NJBDTWSOYUZQPM-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
• PubChem CID: 20042
• Molecular Weight: 240.22
• Beilstein: 6525
• Reaxy-Rn: 1986466

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Phenylpropanes Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Monocyclic benzene moiety - 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 oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two 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): 94 °C
• Molecular Weight: 240.210 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 240.075 Da
• Monoisotopic Mass: 240.075 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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