3-Bromo-10H-phenothiazine - ≥98% , CAS No.3939-23-9

CAS: 3939-23-9 Cat. No.: B697119 Molecular Weight: 278.17 EC Number: 959-931-4

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC3=C(S2)C=C(C=C3)Br
• IUPAC Name: 3-bromo-10H-phenothiazine
• InChIKey: JEWIAYIESCUSKQ-UHFFFAOYSA-N
• INCHI: 1S/C12H8BrNS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H
• Isomeric SMILES: C1=CC=C2C(=C1)NC3=C(S2)C=C(C=C3)Br
• Alternate CAS: 3939-23-9
• NSC Number: 137809
• Molecular Weight: 278.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Benzenoids Aryl bromides 1,4-thiazines Secondary amines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Aryl bromide - Aryl halide - Benzenoid - Azacycle - Secondary amine - Thioether - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine 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

• Sensitivity: Light sensitive
• Molecular Weight: 278.170 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 276.956 Da
• Monoisotopic Mass: 276.956 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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