4-Methoxy-2-nitrophenylboronic acid - ≥98% , CAS No.860034-09-9

CAS: 860034-09-9 Cat. No.: M187192 Molecular Weight: 197 EC Number: 890-812-9

GRADE & PURITY ≥98%

Synonyms

(4-Methoxy-2-nitrophenyl)boronic acid | A863355 | BS-25874 | MFCD09878340 | DTXSID60657312 | 4-Methoxy-2-nitrophenylboronic acid | AKOS006343746 | PFTLRSTZYYFBNF-UHFFFAOYSA-N | (4-Methoxy-2-nitrophenyl)boronicacid | SCHEMBL521975 | 4-Methoxy-2-nitrobenzen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-Methoxy-2-nitrophenyl)boronic acid | A863355 | BS-25874 | MFCD09878340 | DTXSID60657312 | 4-Methoxy-2-nitrophenylboronic acid | AKOS006343746 | PFTLRSTZYYFBNF-UHFFFAOYSA-N | (4-Methoxy-2-nitrophenyl)boronicacid | SCHEMBL521975 | 4-Methoxy-2-nitrobenzen

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)OC)[N+](=O)[O-])(O)O
• IUPAC Name: (4-methoxy-2-nitrophenyl)boronic acid
• InChIKey: PFTLRSTZYYFBNF-UHFFFAOYSA-N
• INCHI: 1S/C7H8BNO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
• Isomeric SMILES: B(C1=C(C=C(C=C1)OC)[N+](=O)[O-])(O)O
• Molecular Weight: 197
• Reaxy-Rn: 9999893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9999893&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: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenol ether - Methoxybenzene - Anisole - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Organic nitro compound - Boronic acid - Boronic acid derivative - C-nitro compound - Organic oxoazanium - Organic metalloid salt - Ether - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic metalloid moeity - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 196.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.05 Da
• Monoisotopic Mass: 197.05 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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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