2-Propylphenol - ≥98%(GC) , CAS No.644-35-9

CAS: 644-35-9 Cat. No.: P160564 Molecular Weight: 136.19 Beilstein Registry Number: 6499 EC Number: 211-415-3 PubChem CID: 12570

GRADE & PURITY ≥98%(GC)

Synonyms

Q27256223 | o-Propylphenol | o-propyl-phenol | 1-Hydroxy-2-propylbenzene | 2-Propylphenol, >=97%, FG | NSC-65646 | TS-01757 | NCGC00256723-01 | UNII-333R6F6T3N | 1-Hydroxy-2-n-propylbenzene | NCIOpen2_000115 | NSC 65646 | 4i7m | GLXC-26030 | O-PROPYLPHENO

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Application

2-Propylphenol can be used as:

A ligand to prepare iridium complex for the study of equilibria between iridium hydride alkylidene structures and their corresponding hydride olefin isomers.

A model compound in the study of Pt/C-catalyzed H-D exchange reactions of aromatic compounds using D2O.

Specifications

Synonyms

Q27256223 | o-Propylphenol | o-propyl-phenol | 1-Hydroxy-2-propylbenzene | 2-Propylphenol, >=97%, FG | NSC-65646 | TS-01757 | NCGC00256723-01 | UNII-333R6F6T3N | 1-Hydroxy-2-n-propylbenzene | NCIOpen2_000115 | NSC 65646 | 4i7m | GLXC-26030 | O-PROPYLPHENO

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181701
• Canonical Smiles: CCCC1=CC=CC=C1O
• IUPAC Name: 2-propylphenol
• InChIKey: LCHYEKKJCUJAKN-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
• Isomeric SMILES: CCCC1=CC=CC=C1O
• WGK Germany: 3
• RTECS: SM8600000
• PubChem CID: 12570
• Molecular Weight: 136.19
• Beilstein: 6499
• Reaxy-Rn: 1363932

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & air sensitive
• Refractive Index: 1.527
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93°C(lit.)
• Boil Point(°C): 214°C
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.700
• 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