Benfuracarb - analytical standard , CAS No.82560-54-1

CAS: 82560-54-1 Cat. No.: B114493 Formule: C₂₀H₃₀N₂O₅S Poids moléculaire: 410.53 Numéro CE: 617-356-3

GRADE & PURITY Analytical standard

Synonyms

Benfuracarb|82560-54-1|Aminofuracarb|Furacon|Oncol|OC-11588|CHEBI:3014|DTXSID2041622|807671FRZY|8-Oxa-3-thia-2,4-diazadecanoic acid, 2-methyl-4-(1-methylethyl)-7-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester|Oncol 5G|Caswell No. 349C|Aminosulfulan;

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Benfuracarb | 82560-54-1 | Aminofuracarb | Furacon | Oncol | OC-11588 | CHEBI:3014 | DTXSID2041622 | 807671FRZY | 8-Oxa-3-thia-2,4-diazadecanoic acid, 2-methyl-4-(1-methylethyl)-7-oxo-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester | Oncol 5G | Caswell No. 349C | Aminosulfulan;

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 508811701
• Sourires canoniques: CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
• IUPAC Name: ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate
• InChIKey: FYZBOYWSHKHDMT-UHFFFAOYSA-N
• INCHI: 1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
• Isomères SMILES: CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
• WGK Allemagne: 3
• RTECS: AY5088000
• Numéro ONU: 2810
• Poids moléculaire: 410.53
• Reaxy-Rn: 8347990
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8347990&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Benzenoids Organic carbonic acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Carbonic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• External Descriptors: Carbamate insecticides

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

Cibles associées (non humaines)

Cheumatopsyche (45 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.
• Point d'éclair (°F): >100 °C
• Point d'éclair (°C): >100°C
• Poids moléculaire: 410.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 410.188 Da
• Monoisotopic Mass: 410.188 Da
• Topological Polar Surface Area: 93.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 543.000
• 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

Références

1. Xu Jing, Huihui Wang, Xin Huang, Zhenjia Chen, Junling Zhu, Xiaowen Wang.  (2020)  Digital image colorimetry detection of carbaryl in food samples based on liquid phase microextraction coupled with a microfluidic thread-based analytical device.  FOOD CHEMISTRY,      [PMID:32916534] [10.1016/j.foodchem.2020.127971]