6-Acetyl-2H-1,4-benzoxazin-3(4H)-one - ≥98%(HPLC)(N) , CAS No.26518-71-8

CAS: 26518-71-8 Cat. No.: A151113 Molecular Weight: 191.19 EC Number: 626-562-2

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

2H-1,4-Benzoxazin-3(4H)-one, 6-acetyl- | 6-Acetyl-2H-1,4-benzoxazin-3(4H)-one | AM20040054 | J-016459 | MFCD01321313 | SCHEMBL352186 | A877204 | SY052795 | DTXSID20394574 | AKOS002370309 | 6-Acetyl-2H-benzo[b][1,4]oxazin-3(4H)-one | 6-acetyl-3,4-dihydro-2

Storage

Room temperature

Shipped In

Normal

Overview

6-Acetyl-2H-1,4-benzoxazin-3(4H)-one, also referred to as 6-acetyl-2H-benzo[b][1,4]oxazin-3(4H)-one, is a useful organic building block.

Specifications

Synonyms

2H-1, 4-Benzoxazin-3(4H)-one, 6-acetyl- | 6-Acetyl-2H-1, 4-benzoxazin-3(4H)-one | AM20040054 | J-016459 | MFCD01321313 | SCHEMBL352186 | A877204 | SY052795 | DTXSID20394574 | AKOS002370309 | 6-Acetyl-2H-benzo[b][1, 4]oxazin-3(4H)-one | 6-acetyl-3, 4-dihydro-2

Specifications & Purity

≥98%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 504762648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762648
• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OCC(=O)N2
• IUPAC Name: 6-acetyl-4H-1,4-benzoxazin-3-one
• InChIKey: BKJFWHFUERNXLJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OCC(=O)N2
• WGK Germany: 3
• Molecular Weight: 191.19
• Reaxy-Rn: 980564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=980564&ln=

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 Acetophenones Aryl alkyl ketones Alkyl aryl ethers Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Acetophenone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Oxazinane - Carboxamide group - Secondary carboxylic acid amide - Lactam - Ketone - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aldehyde - 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

• Melt Point(°C): 194-198℃
• Molecular Weight: 191.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 264.000
• 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