7-Chloro-3,4-dihydro-2H-1,4-benzoxazine - ≥98% , CAS No.113770-21-1

CAS: 113770-21-1 Cat. No.: C179547 Peso molecular: 169.6 Número EC: 870-661-5

GRADE & PURITY ≥98%

Synonyms

DTXSID10545735 | SY105077 | AOVKRHZWXUMSLV-UHFFFAOYSA-N | A894317 | FS-3183 | MFCD07364075 | SCHEMBL303218 | 7-CHLORO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE | AKOS015850441 | AM802947 | 2H-1,4-Benzoxazine, 7-chloro-3,4-dihydro- | H-4-NITRO-PHE-OETHCL | 7-Chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID10545735 | SY105077 | AOVKRHZWXUMSLV-UHFFFAOYSA-N | A894317 | FS-3183 | MFCD07364075 | SCHEMBL303218 | 7-CHLORO-3, 4-DIHYDRO-2H-BENZO[1, 4]OXAZINE | AKOS015850441 | AM802947 | 2H-1, 4-Benzoxazine, 7-chloro-3, 4-dihydro- | H-4-NITRO-PHE-OETHCL | 7-Chloro

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504767461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767461
• Sonrisas canónicas: C1COC2=C(N1)C=CC(=C2)Cl
• IUPAC Name: 7-chloro-3,4-dihydro-2H-1,4-benzoxazine
• InChIKey: AOVKRHZWXUMSLV-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
• Isómeros SMILES: C1COC2=C(N1)C=CC(=C2)Cl
• Peso molecular: 169.6
• Reaxy-Rn: 13520591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13520591&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Aryl chlorides Oxacyclic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Oxazinane - Benzenoid - Ether - Oxacycle - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 169.610 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 169.029 Da
• Monoisotopic Mass: 169.029 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