3-Carboxy-5-nitrophenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.101084-81-5

CAS: 101084-81-5 Cat. No.: C104301 Molecular Weight: 210.94 Beilstein Registry Number: 16(4)1683 EC Number: 640-185-0

GRADE & PURITY ≥97%

Synonyms

3-(dihydroxyboranyl)-5-nitrobenzoic acid | DTXSID30378365 | SY025009 | (3-carboxy-5-nitrophenyl)boronic acid | Benzoic acid, 3-borono-5-nitro- | SCHEMBL559935 | 3-borono-5-nitrobenzoicacid | WNIFCLWDGNHGMX-UHFFFAOYSA-N | 5-CARBOXY-3-NITROBENZENEBORONIC AC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(dihydroxyboranyl)-5-nitrobenzoic acid | DTXSID30378365 | SY025009 | (3-carboxy-5-nitrophenyl)boronic acid | Benzoic acid, 3-borono-5-nitro- | SCHEMBL559935 | 3-borono-5-nitrobenzoicacid | WNIFCLWDGNHGMX-UHFFFAOYSA-N | 5-CARBOXY-3-NITROBENZENEBORONIC AC

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193460
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193460
• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O)(O)O
• IUPAC Name: 3-borono-5-nitrobenzoic acid
• InChIKey: WNIFCLWDGNHGMX-UHFFFAOYSA-N
• INCHI: 1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O)(O)O
• WGK Germany: 3
• Molecular Weight: 210.94
• Beilstein: 16(4)1683
• Reaxy-Rn: 3329380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3329380&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic metalloid salts Organic oxides Hydrocarbon derivatives Organoboron compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic metalloid salt - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organic oxide - Organoboron compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Melt Point(°C): 248-252°C
• Molecular Weight: 210.940 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 211.029 Da
• Monoisotopic Mass: 211.029 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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

XLogP3

References

1. Yunfan Qiao, Rushi Zhao, Min Zhang, Hongyang Zhang, Yuerong Wang, Ping Hu.  (2019)  Phenylboronic acid derivative-modified (6,5) single-wall carbon nanotube probes for detecting glucose and hydrogen peroxide.  RSC Advances,  9  (4): (2258-2267).  [PMID:35516097] [10.1039/C8RA09272A]