4-(Chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine - ≥95% , CAS No.22178-82-1

CAS: 22178-82-1 Cat. No.: C1052549 Molecular Weight: 211.640

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=CC=CC=C2N1C(=O)CCl
• IUPAC Name: 2-chloro-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• InChIKey: DPXJXQYTQBUEMC-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO2/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h1-4H,5-7H2
• Molecular Weight: 211.640

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 Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Chloroacetamides Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Benzenoid - Oxazinane - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - 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: 211.640 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 211.04 Da
• Monoisotopic Mass: 211.04 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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