7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine - ≥97% , CAS No.105679-22-9

CAS: 105679-22-9 Cat. No.: B179056 Molecular Weight: 214.1 EC Number: 891-520-4

GRADE & PURITY ≥97%

Synonyms

7-bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine;7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine Hydrochloride | SCHEMBL304015 | FS-3005 | JLZUUGCTPRPFKZ-UHFFFAOYSA-N | 7-BROMO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE | 7-bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine | 7-brom

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

7-bromo-3, 4-dihydro-2H-benzo[b][1, 4]oxazine;7-Bromo-3, 4-dihydro-2H-benzo[b][1, 4]oxazine Hydrochloride | SCHEMBL304015 | FS-3005 | JLZUUGCTPRPFKZ-UHFFFAOYSA-N | 7-BROMO-3, 4-DIHYDRO-2H-BENZO[1, 4]OXAZINE | 7-bromo-3, 4-dihydro-2H-benzo[b][1, 4]oxazine | 7-brom

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(N1)C=CC(=C2)Br
• IUPAC Name: 7-bromo-3,4-dihydro-2H-1,4-benzoxazine
• InChIKey: JLZUUGCTPRPFKZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
• Isomeric SMILES: C1COC2=C(N1)C=CC(=C2)Br
• Molecular Weight: 214.1
• Reaxy-Rn: 14124351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14124351&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: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Aryl bromides Oxacyclic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Oxazinane - Benzenoid - Ether - Oxacycle - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 214.060 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 212.979 Da
• Monoisotopic Mass: 212.979 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• 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