4,5-Difluoro-2-nitrophenylboronic acid - ≥97% , CAS No.1150114-59-2

CAS: 1150114-59-2 Cat. No.: D179599 Molecular Weight: 202.9

GRADE & PURITY ≥97%

Synonyms

MFCD11855853 | Boronic acid, B-(4,5-difluoro-2-nitrophenyl)- | EN300-3242713 | A894059 | BS-19335 | DTXSID00675030 | 1150114-59-2 | 4,5-Difluoro-2-nitrophenylboronic acid | (4,5-Difluoro-2-nitrophenyl)boronicacid | (4,5-Difluoro-2-nitrophenyl)boronic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD11855853 | Boronic acid, B-(4, 5-difluoro-2-nitrophenyl)- | EN300-3242713 | A894059 | BS-19335 | DTXSID00675030 | 1150114-59-2 | 4, 5-Difluoro-2-nitrophenylboronic acid | (4, 5-Difluoro-2-nitrophenyl)boronicacid | (4, 5-Difluoro-2-nitrophenyl)boronic acid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1[N+](=O)[O-])F)F)(O)O
• IUPAC Name: (4,5-difluoro-2-nitrophenyl)boronic acid
• InChIKey: CAHNMXZHYNLNCI-UHFFFAOYSA-N
• INCHI: 1S/C6H4BF2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2,11-12H
• Isomeric SMILES: B(C1=CC(=C(C=C1[N+](=O)[O-])F)F)(O)O
• Molecular Weight: 202.9
• Reaxy-Rn: 34189417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34189417&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 acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic nitro compound - C-nitro compound - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic cation - 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: 202.910 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 203.02 Da
• Monoisotopic Mass: 203.02 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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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