Phenyl 1,3-benzodioxol-5-ylcarbamate , CAS No.176906-00-6

CAS: 176906-00-6 Cat. No.: P1063325 Peso molecular: 257.24 PubChem CID: 692198

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C=C2)NC(=O)OC3=CC=CC=C3
• IUPAC Name: phenyl N-(1,3-benzodioxol-5-yl)carbamate
• InChIKey: CRPWYDODWVNEQQ-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO4/c16-14(19-11-4-2-1-3-5-11)15-10-6-7-12-13(8-10)18-9-17-12/h1-8H,9H2,(H,15,16)
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)NC(=O)OC3=CC=CC=C3
• PubChem CID: 692198
• Peso molecular: 257.24

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: Phenoxy compounds Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Phenoxy compound - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Acetal - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - 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: 257.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.069 Da
• Monoisotopic Mass: 257.069 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 317.000
• 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