4,4,5,5-Tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane - ≥98%(GC) , CAS No.190788-59-1

CAS: 190788-59-1 Cat. No.: T162888 Molecular Weight: 249.07 EC Number: 681-615-7 PubChem CID: 3699568

GRADE & PURITY ≥98%(GC)

Synonyms

AS-2981 | 1-Nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene | 2-nitrobenzeneboronic acid pinacol ester, AldrichCPR | AB11147 | Z2044805156 | FT-0643801 | 2-Nitrobenzeneboronic acid pinacol ester | EN300-267736 | J-513974 | SCHEMBL7690779 | SY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-2981 | 1-Nitro-2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzene | 2-nitrobenzeneboronic acid pinacol ester, AldrichCPR | AB11147 | Z2044805156 | FT-0643801 | 2-Nitrobenzeneboronic acid pinacol ester | EN300-267736 | J-513974 | SCHEMBL7690779 | SY

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504762672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762672
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 4,4,5,5-tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
• InChIKey: VLJYUDGCEKORNG-UHFFFAOYSA-N
• INCHI: 1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-7-5-6-8-10(9)14(15)16/h5-8H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 3699568
• Molecular Weight: 249.07
• Reaxy-Rn: 7708824

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dioxaborolanes Boronic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - 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 - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 45.0to49.0℃
• Molecular Weight: 249.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 249.117 Da
• Monoisotopic Mass: 249.117 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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

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