3-[(2-Bromophenoxy)methyl]benzohydrazide - ≥97% , CAS No.438471-32-0

CAS: 438471-32-0 Cat. No.: B1028914 Formula: C₁₄H₁₃BrN₂O₂ Peso molecolare: 321.174 PubChem CID: 840776

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C(=C1)OCC2=CC(=CC=C2)C(=O)NN)Br
• IUPAC Name: 3-[(2-bromophenoxy)methyl]benzohydrazide
• InChIKey: JSXKLQRJLWUDJY-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrN2O2/c15-12-6-1-2-7-13(12)19-9-10-4-3-5-11(8-10)14(18)17-16/h1-8H,9,16H2,(H,17,18)
• Isomeri SMILES: C1=CC=C(C(=C1)OCC2=CC(=CC=C2)C(=O)NN)Br
• PubChem CID: 840776
• Peso molecolare: 321.174

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acid hydrazides Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a 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: 321.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 320.016 Da
• Monoisotopic Mass: 320.016 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 301.000
• 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