1,3-Diphenyl-2-propyn-1-ol - ≥90% , CAS No.1817-49-8

CAS: 1817-49-8 Cat. No.: D466873 Molecular Weight: 208.26 EC Number: 625-769-5

GRADE & PURITY ≥90%

Synonyms

1,3-Diphenylpropargyl alcohol

Storage

Room temperature

Specifications

Synonyms

1, 3-Diphenylpropargyl alcohol

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488189349
• Canonical Smiles: C1=CC=C(C=C1)C#CC(C2=CC=CC=C2)O
• IUPAC Name: 1,3-diphenylprop-2-yn-1-ol
• InChIKey: DZZWMODRWHHWFR-UHFFFAOYSA-N
• INCHI: 1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15-16H
• Isomeric SMILES: C1=CC=C(C=C1)C#CC(C2=CC=CC=C2)O
• UN Number: 3077
• Molecular Weight: 208.26
• Reaxy-Rn: 2101208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2101208&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Benzene and substituted derivatives Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: n20/D 1.618
• Flash Point(°F): 230.0 °F - closed cup
• Flash Point(°C): > 110 °C - closed cup
• Molecular Weight: 208.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 208.089 Da
• Monoisotopic Mass: 208.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1