6-Bromo-2，2-dimethyl-2H-benzo[b][1，4]oxazin-3(4H)-one - ≥97% , CAS No.949008-41-7

CAS: 949008-41-7 Cat. No.: B692137 EC Number: 106-837-9 PubChem CID: 57829225

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)NC2=C(O1)C=CC(=C2)Br)C
• IUPAC Name: 6-bromo-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• InChIKey: CHVWBFMSOWQLGJ-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO2/c1-10(2)9(13)12-7-5-6(11)3-4-8(7)14-10/h3-5H,1-2H3,(H,12,13)
• Isomeric SMILES: CC1(C(=O)NC2=C(O1)C=CC(=C2)Br)C
• PubChem CID: 57829225

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Aryl bromides Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Oxazinane - Secondary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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: 256.100 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 254.989 Da
• Monoisotopic Mass: 254.989 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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