Phenol - PharmPure™, USP, ChP, JP, Ph.Eur. , CAS No.108-95-2

CAS: 108-95-2 Cat. No.: GMP1527768 Peso molecular: 94.11 Beilstein Registry Number: 969616 Número EC: 203-632-7

GRADE & PURITY PharmPure™, USP, ChP, JP, Ph.Eur.

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

PharmPure™, USP, ChP, JP, Ph.Eur.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

ChP, JP, Ph.Eur., PharmPure™, USP

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)O
• IUPAC Name: phenol
• InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
• INCHI: 1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
• Isómeros SMILES: C1=CC=C(C=C1)O
• WGK Alemania: 2
• RTECS: SJ3325000
• Número ONU: 1671
• Grupo de embalaje: II
• Peso molecular: 94.11
• Beilstein: 969616
• Reaxy-Rn: 969616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• External Descriptors: a phenol

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

• Solubilidad: It is miscible with ethanol, ether, chloroform, and glycerol.
• Sensibilidad: Light sensitive.
• Índice de refracción: 1.54178
• Punto de inflamación (°F): 177.8 °F - closed cup
• Punto de inflamación (°C): 79.44℃（closed cup）
• Punto de ebullición (°C): 181.7°C
• Punto de fusión (°C): 43°C
• Peso molecular: 94.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 94.0419 Da
• Monoisotopic Mass: 94.0419 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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