4-Bromo-5-fluoro-2-nitrobenzaldehyde - ≥97% , CAS No.213382-40-2

CAS: 213382-40-2 Cat. No.: B1036771 Molecular Weight: 248.01 EC Number: 999-040-8 PubChem CID: 15366550

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)Br)[N+](=O)[O-])C=O
• IUPAC Name: 4-bromo-5-fluoro-2-nitrobenzaldehyde
• InChIKey: AYSVJBVDPZARKA-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrFNO3/c8-5-2-7(10(12)13)4(3-11)1-6(5)9/h1-3H
• Isomeric SMILES: C1=C(C(=CC(=C1F)Br)[N+](=O)[O-])C=O
• PubChem CID: 15366550
• Molecular Weight: 248.01

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: Nitrobenzaldehydes
• Alternative Parents: Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitroaromatic compound - Benzaldehyde - Benzoyl - Halobenzene - Fluorobenzene - Aryl-aldehyde - Bromobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Aldehyde - Organic nitrogen compound - Organobromide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of 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: 248.010 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.928 Da
• Monoisotopic Mass: 246.928 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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