2-((Dimethylamino)methyl)-5-nitrophenylboronic acid - ≥96% , CAS No.1217500-82-7

CAS: 1217500-82-7 Cat. No.: D180265 Molecular Weight: 224 PubChem CID: 46739552

GRADE & PURITY ≥96%

Synonyms

[2-[(dimethylamino)methyl]-5-nitrophenyl]boronic acid | DTXSID80675154 | Boronic acid, B-[2-[(dimethylamino)methyl]-5-nitrophenyl]- | BS-21041 | SB80588 | SCHEMBL2555778 | (2-((Dimethylamino)methyl)-5-nitrophenyl)boronic acid | (2-((Dimethylamino)methyl)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[2-[(dimethylamino)methyl]-5-nitrophenyl]boronic acid | DTXSID80675154 | Boronic acid, B-[2-[(dimethylamino)methyl]-5-nitrophenyl]- | BS-21041 | SB80588 | SCHEMBL2555778 | (2-((Dimethylamino)methyl)-5-nitrophenyl)boronic acid | (2-((Dimethylamino)methyl)-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)[N+](=O)[O-])CN(C)C)(O)O
• IUPAC Name: [2-[(dimethylamino)methyl]-5-nitrophenyl]boronic acid
• InChIKey: MMPDPMGUOBVIPN-UHFFFAOYSA-N
• INCHI: 1S/C9H13BN2O4/c1-11(2)6-7-3-4-8(12(15)16)5-9(7)10(13)14/h3-5,13-14H,6H2,1-2H3
• Isomeric SMILES: B(C1=C(C=CC(=C1)[N+](=O)[O-])CN(C)C)(O)O
• PubChem CID: 46739552
• Molecular Weight: 224

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: Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Trialkylamines Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic metalloid salt - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic metalloid moeity - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organic oxide - 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: 224.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 224.097 Da
• Monoisotopic Mass: 224.097 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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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