3-(Methoxy(methyl)aminocarbonyl)-5-nitrophenylboronic acid - ≥98% , CAS No.871332-84-2

CAS: 871332-84-2 Cat. No.: M187371 Molecular Weight: 254 PubChem CID: 44119839

GRADE & PURITY ≥98%

Synonyms

A842003 | 3-[(N-Methoxy-N-methylamino)carbonyl]-5-nitrobenzeneboronic acid | 3-(methoxy(methyl)carbamoyl)-5-nitrophenylboronic acid | MFCD07783876 | [3-[methoxy(methyl)carbamoyl]-5-nitrophenyl]boronic acid | [3-[methoxy(methyl)carbamoyl]-5-nitro-phenyl]bo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A842003 | 3-[(N-Methoxy-N-methylamino)carbonyl]-5-nitrobenzeneboronic acid | 3-(methoxy(methyl)carbamoyl)-5-nitrophenylboronic acid | MFCD07783876 | [3-[methoxy(methyl)carbamoyl]-5-nitrophenyl]boronic acid | [3-[methoxy(methyl)carbamoyl]-5-nitro-phenyl]bo

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)OC)(O)O
• IUPAC Name: [3-[methoxy(methyl)carbamoyl]-5-nitrophenyl]boronic acid
• InChIKey: RJGIEMNJBJFOMQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11BN2O6/c1-11(18-2)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)OC)(O)O
• PubChem CID: 44119839
• Molecular Weight: 254

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: Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic metalloid salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - 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: 254.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 254.071 Da
• Monoisotopic Mass: 254.071 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 321.000
• 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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