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

CAS: 108-95-2 Cat. No.: GMP1527768 Molecular Weight: 94.11 Beilstein Registry Number: 969616 EC Number: 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

Specifications & Purity

PharmPure™, USP, ChP, JP, Ph.Eur.

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

ChP, JP, Ph.Eur., PharmPure™, USP

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)O
• WGK Germany: 2
• RTECS: SJ3325000
• UN Number: 1671
• Packing Group: II
• Molecular Weight: 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
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: It is miscible with ethanol, ether, chloroform, and glycerol.
• Sensitivity: Light sensitive.
• Refractive Index: 1.54178
• Flash Point(°F): 177.8 °F - closed cup
• Flash Point(°C): 79.44℃（closed cup）
• Boil Point(°C): 181.7°C
• Melt Point(°C): 43°C
• Molecular Weight: 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