3-Benzyloxycarbonyl-5-nitrophenylboronic acid - ≥96% , CAS No.380430-62-6

CAS: 380430-62-6 Cat. No.: B184151 Molecular Weight: 301.1

GRADE & PURITY ≥96%

Synonyms

(3-((Benzyloxy)carbonyl)-5-nitrophenyl)boronic acid | DTXSID30378305 | 3-Benzyloxycarbonyl-5-nitrophenylboronic acid | (3-((Benzyloxy)carbonyl)-5-nitrophenyl)boronicacid | D71310 | 3-(benzyloxycarbonyl)-5-nitrophenylboronic acid | {3-[(benzyloxy)carbonyl]

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-((Benzyloxy)carbonyl)-5-nitrophenyl)boronic acid | DTXSID30378305 | 3-Benzyloxycarbonyl-5-nitrophenylboronic acid | (3-((Benzyloxy)carbonyl)-5-nitrophenyl)boronicacid | D71310 | 3-(benzyloxycarbonyl)-5-nitrophenylboronic acid | {3-[(benzyloxy)carbonyl]

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=CC=C2)(O)O
• IUPAC Name: (3-nitro-5-phenylmethoxycarbonylphenyl)boronic acid
• InChIKey: YDPDKQXYZBUILB-UHFFFAOYSA-N
• INCHI: 1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=CC=C2)(O)O
• Molecular Weight: 301.1
• Reaxy-Rn: 9499778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9499778&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 acid esters Benzyloxycarbonyls Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Boronic acids Carboxylic acid esters Organic metalloid salts Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organoboron compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Benzoyl - Boronic acid derivative - Boronic acid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organoboron compound - Organonitrogen compound - Organooxygen 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): 140-148°C
• Molecular Weight: 301.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 301.076 Da
• Monoisotopic Mass: 301.076 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 393.000
• 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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