(3-Bromo-4-hydroxyphenyl)(isoindolin-2-yl)methanone - ≥95% , CAS No.914298-65-0

CAS: 914298-65-0 Cat. No.: B1009132 Molecular Weight: 318.16 PubChem CID: 57440524

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2CN1C(=O)C3=CC(=C(C=C3)O)Br
• IUPAC Name: (3-bromo-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
• InChIKey: BISGZMQSUGKXSP-UHFFFAOYSA-N
• INCHI: 1S/C15H12BrNO2/c16-13-7-10(5-6-14(13)18)15(19)17-8-11-3-1-2-4-12(11)9-17/h1-7,18H,8-9H2
• Isomeric SMILES: C1C2=CC=CC=C2CN1C(=O)C3=CC(=C(C=C3)O)Br
• PubChem CID: 57440524
• Molecular Weight: 318.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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: Benzamides Isoindoles Isoindolines O-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Tertiary carboxylic acid amides Amino acids and derivatives Tertiary amines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Isoindoline - Isoindole - Isoindole or derivatives - Benzoyl - 2-halophenol - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organobromide - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 318.160 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 317.005 Da
• Monoisotopic Mass: 317.005 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 335.000
• 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