N,N-Dimethylformamide tris(3-cyano-5-nitrophenylboronate) - ≥97% , CAS No.957034-47-8

CAS: 957034-47-8 Cat. No.: N188690 Molecular Weight: 648.9 PubChem CID: 44119767

GRADE & PURITY ≥97%

Synonyms

3-Cyano-5-nitrobenzeneboronic acid N,N-dimethylformamide (3:1) | DTXSID20657398 | N,N-Dimethyl formamide tris(3-cyano-5-nitrophenylboronate) | N,N-Dimethylformamidetris((3-cyano-5-nitrophenyl)boronate) | MFCD09258663 | A858944 | (3-Cyano-5-nitrophenyl)bor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Cyano-5-nitrobenzeneboronic acid N, N-dimethylformamide (3:1) | DTXSID20657398 | N, N-Dimethyl formamide tris(3-cyano-5-nitrophenylboronate) | N, N-Dimethylformamidetris((3-cyano-5-nitrophenyl)boronate) | MFCD09258663 | A858944 | (3-Cyano-5-nitrophenyl)bor

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.CN(C)C=O
• IUPAC Name: (3-cyano-5-nitrophenyl)boronic acid;N,N-dimethylformamide
• InChIKey: XCIUDARACIUFPR-UHFFFAOYSA-N
• INCHI: 1S/3C7H5BN2O4.C3H7NO/c3*9-4-5-1-6(8(11)12)3-7(2-5)10(13)14;1-4(2)3-5/h3*1-3,11-12H;3H,1-2H3
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.CN(C)C=O
• PubChem CID: 44119767
• Molecular Weight: 648.9

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 Benzonitriles Tertiary carboxylic acid amides Tertiary amines Boronic acids Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Nitriles Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzonitrile - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Organic nitro compound - C-nitro compound - Tertiary amine - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic metalloid salt - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Amine - Organic metalloid moeity - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic 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

• Molecular Weight: 648.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 3
• Exact Mass: 649.155 Da
• Monoisotopic Mass: 649.155 Da
• Topological Polar Surface Area: 351.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 302.000
• 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: 4

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