Phenyl(3-chlorophenyl)carbamate - ≥95% , CAS No.50699-50-8

CAS: 50699-50-8 Cat. No.: P696601 Peso molecular: 247.67 Número EC: 666-951-4 PubChem CID: 232110

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 3.9

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OC(=O)NC2=CC(=CC=C2)Cl
• IUPAC Name: phenyl N-(3-chlorophenyl)carbamate
• InChIKey: ODRCCNDEGWDDGA-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClNO2/c14-10-5-4-6-11(9-10)15-13(16)17-12-7-2-1-3-8-12/h1-9H,(H,15,16)
• Isómeros SMILES: C1=CC=C(C=C1)OC(=O)NC2=CC(=CC=C2)Cl
• PubChem CID: 232110
• Peso molecular: 247.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Phenoxy compounds Chlorobenzenes Aryl chlorides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Phenoxy compound - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 247.670 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 247.04 Da
• Monoisotopic Mass: 247.04 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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