2-Fluoro-4-nitrophenylboronic acid, pinacol ester - ≥96% , CAS No.1073353-89-5

CAS: 1073353-89-5 Cat. No.: F179251 Molecular Weight: 267.1

GRADE & PURITY ≥96%

Synonyms

2-Fluoro-4-nitrophenylboronic acid, pinacol ester;2-FLUORO-4-NITROPHENYLBORONIC ACID, PINACOL ESTER;2-Fluoro-4-nitrophenylboronic acid pinacol ester | A895490 | 1073353-89-5 | J-001813 | 2-Fluoro-4-nitrophenylboronic acid,pinacol ester | SY292809 | 2-(2-F

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Fluoro-4-nitrophenylboronic acid, pinacol ester;2-FLUORO-4-NITROPHENYLBORONIC ACID, PINACOL ESTER;2-Fluoro-4-nitrophenylboronic acid pinacol ester | A895490 | 1073353-89-5 | J-001813 | 2-Fluoro-4-nitrophenylboronic acid, pinacol ester | SY292809 | 2-(2-F

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)[N+](=O)[O-])F
• IUPAC Name: 2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: QYXHQOSFZITWSU-UHFFFAOYSA-N
• INCHI: 1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-6-5-8(15(16)17)7-10(9)14/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)[N+](=O)[O-])F
• Molecular Weight: 267.1
• Reaxy-Rn: 23037027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23037027&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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Fluorobenzenes Aryl fluorides Boronic acid esters Dioxaborolanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic metalloid salts Organooxygen compounds Organic oxides Hydrocarbon derivatives Organofluorides Organometalloid compounds Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organic nitro compound - C-nitro compound - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic 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: 267.060 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 267.108 Da
• Monoisotopic Mass: 267.108 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• 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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