3-Bromo-5-fluorobenzohydrazide - ≥98% , CAS No.1094510-55-0

CAS: 1094510-55-0 Cat. No.: B1354977 PubChem CID: 43248229

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=C(C=C(C=C1F)Br)C(=O)NN

IUPAC Name

3-bromo-5-fluorobenzohydrazide

InChIKey

KLBBCPJEJVLWPS-UHFFFAOYSA-N

INCHI

1S/C7H6BrFN2O/c8-5-1-4(7(12)11-10)2-6(9)3-5/h1-3H,10H2,(H,11,12)

Isomeri SMILES

C1=C(C=C(C=C1F)Br)C(=O)NN

CAS alternativo

1094510-55-0

PubChem CID

43248229

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Carboxylic acid hydrazides Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl bromide - Aryl halide - Carboxylic acid hydrazide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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

Proprietà chimiche e fisiche

• Peso molecolare: 233.040 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.965 Da
• Monoisotopic Mass: 231.965 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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