6-Bromo-2,4-dihydro-1H-3,1-benzoxazin-2-one - ≥97% , CAS No.1017783-09-3

CAS: 1017783-09-3 Cat. No.: B171672 Molecular Weight: 228.04 EC Number: 985-540-3

GRADE & PURITY ≥97%

Synonyms

6-Bromo-1,4-dihydro-2H-3,1-benzoxazin-2-one, AldrichCPR | SB11737 | 6-bromo-1,4-dihydro-benzo[d][1,3]oxazin-2-one | SSTOTANBGDRSRF-UHFFFAOYSA-N | SY059722 | 6-bromo-2,4-dihydro-1H-3,1-benzoxazin-2-one | FT-0655462 | AKOS005073746 | EN300-189934 | J-518295

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromo-1, 4-dihydro-2H-3, 1-benzoxazin-2-one, AldrichCPR | SB11737 | 6-bromo-1, 4-dihydro-benzo[d][1, 3]oxazin-2-one | SSTOTANBGDRSRF-UHFFFAOYSA-N | SY059722 | 6-bromo-2, 4-dihydro-1H-3, 1-benzoxazin-2-one | FT-0655462 | AKOS005073746 | EN300-189934 | J-518295

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2)Br)NC(=O)O1
• IUPAC Name: 6-bromo-1,4-dihydro-3,1-benzoxazin-2-one
• InChIKey: SSTOTANBGDRSRF-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-12-8(11)10-7/h1-3H,4H2,(H,10,11)
• Isomeric SMILES: C1C2=C(C=CC(=C2)Br)NC(=O)O1
• Molecular Weight: 228.04
• Reaxy-Rn: 19909446
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19909446&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Aryl bromides Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 228.040 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 226.958 Da
• Monoisotopic Mass: 226.958 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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