3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one [for HPLC Labeling] - ≥98%(T) , CAS No.124522-09-4

CAS: 124522-09-4 Cat. No.: B152908 Molecular Weight: 270.08 EC Number: 677-156-7

GRADE & PURITY ≥98%(T)

Synonyms

3-(Bromomethyl)-7-methoxy-2H-1,4-benzoxazin-2-one | 3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one | DTXSID10154422 | 3-(Bromomethyl)-7-methoxy-2H-1,4-benzoxazin-2-one # | 3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one[for hplc labeling] | XFCZURAACWKKIH-UHFF

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-(Bromomethyl)-7-methoxy-2H-1, 4-benzoxazin-2-one | 3-Bromomethyl-7-methoxy-1, 4-benzoxazin-2-one | DTXSID10154422 | 3-(Bromomethyl)-7-methoxy-2H-1, 4-benzoxazin-2-one # | 3-Bromomethyl-7-methoxy-1, 4-benzoxazin-2-one[for hplc labeling] | XFCZURAACWKKIH-UHFF

Specifications & Purity

≥98%(T)

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

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504757778
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757778
• Canonical Smiles: COC1=CC2=C(C=C1)N=C(C(=O)O2)CBr
• IUPAC Name: 3-(bromomethyl)-7-methoxy-1,4-benzoxazin-2-one
• InChIKey: XFCZURAACWKKIH-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)N=C(C(=O)O2)CBr
• Molecular Weight: 270.08
• Reaxy-Rn: 33142771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33142771&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: Anisoles Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - 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

• Sensitivity: Light Sensitive,Heat Sensitive
• Molecular Weight: 270.080 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 268.969 Da
• Monoisotopic Mass: 268.969 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 292.000
• 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