3-(Dimethylcarbamoyl)-5-nitrophenylboronic acid - ≥98% , CAS No.874219-44-0

CAS: 874219-44-0 Cat. No.: D187442 Molecular Weight: 238 EC Number: 692-486-1

GRADE & PURITY ≥98%

Synonyms

SB76993 | DTXSID90657421 | ZJB21944 | [3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid | [3-(dimethylcarbamoyl)-5-nitro-phenyl]boronic acid | FT-0645005 | [3-(Dimethylcarbamoyl)-5-nitrophenyl]boronicacid | 3-(Dimethylcarbamoyl)-5-nitrobenzeneboronic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SB76993 | DTXSID90657421 | ZJB21944 | [3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid | [3-(dimethylcarbamoyl)-5-nitro-phenyl]boronic acid | FT-0645005 | [3-(Dimethylcarbamoyl)-5-nitrophenyl]boronicacid | 3-(Dimethylcarbamoyl)-5-nitrobenzeneboronic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N(C)C)(O)O
• IUPAC Name: [3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid
• InChIKey: CMEDBCAYQJUDQF-UHFFFAOYSA-N
• INCHI: 1S/C9H11BN2O5/c1-11(2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N(C)C)(O)O
• Molecular Weight: 238
• Reaxy-Rn: 51085143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51085143&ln=

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: Benzamides Nitroaromatic compounds Benzoyl derivatives 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 Organooxygen compounds Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Tertiary carboxylic acid amide - Amino acid or derivatives - C-nitro compound - Carboxamide group - Tertiary amine - Organic nitro compound - Boronic acid - Boronic acid derivative - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic metalloid salt - Amine - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 238.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.076 Da
• Monoisotopic Mass: 238.076 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• 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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