Benoxacor - analytical standard , CAS No.98730-04-2

CAS: 98730-04-2 Cat. No.: B114654 Summenformel: C₁₁H₁₁Cl₂NO₂ Molekulargewicht: 260.12 EG-Nummer: 619-372-6

GRADE & PURITY Analytical standard

Synonyms

BENOXACOR|98730-04-2|BRN 4190275|CGA 154 281|2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-|2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone|UAI2652GEV|2,2-dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanone|CHE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

BENOXACOR | 98730-04-2 | BRN 4190275 | CGA 154 281 | 2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl- | 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone | UAI2652GEV | 2,2-dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanone | CHE

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528775698
• Kanonisches Lächeln: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl
• IUPAC Name: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• InChIKey: PFJJMJDEVDLPNE-UHFFFAOYSA-N
• INCHI: 1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
• Isomere SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl
• Molekulargewicht: 260.12
• Reaxy-Rn: 4190275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4190275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen 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 - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Beschreibung: 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: Pesticides

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): >107 °C
• Flammpunkt (°C): >107°C
• Schmelzpunkt (°C): 107.6°C
• Molekulargewicht: 260.110 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 259.017 Da
• Monoisotopic Mass: 259.017 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referenzen

1. Xiu Liu, Xing Tang, Hongjun Chen, Xiang Wu, Zitong Fu, Mingyu Peng, Chenzhong Jin, Jun Guo.  (2025)  A Fenclorim Molecularly Imprinted Electrochemical Sensor Based on a Polycatechol/Ti3C2Tx Composite.  SENSORS,  25  (18): (5838).  [PMID:41013071] [10.3390/s25185838]