4-Methyl-2H-1,4-benzoxazin-3(4H)-one - ≥98% , CAS No.21744-84-3

CAS: 21744-84-3 Cat. No.: M168648 Molecular Weight: 163.17 EC Number: 627-846-9

GRADE & PURITY ≥98%

Synonyms

4-Methyl-2H-1,4-benzoxazin-3-(4H)-one | 4-Methyl-2H-1,4-benzoxazin-3(4H)-one | AKOS002131714 | AG-996/01589022 | 4-Methyl-2H-1,4-benzoxazin-3(4H)-one, 98% | 4-methyl-4H-benzo[1,4]oxazin-3-one | DTXSID30176141 | EU-0029992 | 4-methyl-3,4-dihydro-2H-1,4-ben

Storage

Room temperature

Shipped In

Normal

Overview

4-Methyl-2H-1,4-benzoxazin-3(4H)-one is a heterocyclic building block. Its C-formylation in the presence of 1,1-dichloromethyl methyl ether under Friedel-Crafts reaction conditions has been reported.
4-Methyl-2H-1,4-benzoxazin-3(4H)-one may be used in the preparation of N-methyl benzomorpholine.

Specifications

Synonyms

4-Methyl-2H-1, 4-benzoxazin-3-(4H)-one | 4-Methyl-2H-1, 4-benzoxazin-3(4H)-one | AKOS002131714 | AG-996/01589022 | 4-Methyl-2H-1, 4-benzoxazin-3(4H)-one, 98% | 4-methyl-4H-benzo[1, 4]oxazin-3-one | DTXSID30176141 | EU-0029992 | 4-methyl-3, 4-dihydro-2H-1, 4-ben

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(=O)COC2=CC=CC=C21
• IUPAC Name: 4-methyl-1,4-benzoxazin-3-one
• InChIKey: DBJMEBUKQVZWMD-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2/c1-10-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3
• Isomeric SMILES: CN1C(=O)COC2=CC=CC=C21
• WGK Germany: 3
• Molecular Weight: 163.17
• Reaxy-Rn: 146076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=146076&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 Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen 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

• Melt Point(°C): 57-60°C
• Molecular Weight: 163.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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