N-(1,3-Benzodioxol-5-ilmetil)-2-cloroacetamida - ≥95% , CAS No.40023-03-8

CAS: 40023-03-8 Cat. No.: N300215 Peso molecular: 227.64

GRADE & PURITY ≥95%

Synonyms

Z56889407 | EN300-01658 | PD194681 | SCHEMBL3567133 | MFCD02317455 | AKOS000103341 | DTXSID10353115 | F2190-0213 | PLXGAUGZSOPIIG-UHFFFAOYSA-N | N-[(1,3-dioxaindan-5-yl)methyl]-2-chloroacetamide | BBL008435 | BS-10287 | SR-01000039862 | SR-01000039862-1 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Z56889407 | EN300-01658 | PD194681 | SCHEMBL3567133 | MFCD02317455 | AKOS000103341 | DTXSID10353115 | F2190-0213 | PLXGAUGZSOPIIG-UHFFFAOYSA-N | N-[(1, 3-dioxaindan-5-yl)methyl]-2-chloroacetamide | BBL008435 | BS-10287 | SR-01000039862 | SR-01000039862-1 |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)CNC(=O)CCl
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide
• InChIKey: PLXGAUGZSOPIIG-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO3/c11-4-10(13)12-5-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4-6H2,(H,12,13)
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)CNC(=O)CCl
• Peso molecular: 227.64
• Reaxy-Rn: 21880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21880&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Chloroacetamides Secondary carboxylic acid amides Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 227.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.035 Da
• Monoisotopic Mass: 227.035 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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