2,5-Dihydro-1-methyl-1H-phosphole 1-oxide - ≥97% , CAS No.930-38-1

CAS: 930-38-1 Cat. No.: D1047729 Molecular Weight: 116.100 EC Number: 213-217-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CP1(=O)CC=CC1
• IUPAC Name: 1-methyl-2,5-dihydro-1lambda5-phosphole 1-oxide
• InChIKey: MQLQAXIVFGHSDE-UHFFFAOYSA-N
• INCHI: 1S/C5H9OP/c1-7(6)4-2-3-5-7/h2-3H,4-5H2,1H3
• Molecular Weight: 116.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organophosphorus compounds
    • Class Organic phosphines and derivatives
      • Subclass Organophosphine oxides

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Class: Organic phosphines and derivatives
• Subclass: Organophosphine oxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Organophosphine oxides
• Alternative Parents: Phosphacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Organophosphine oxide - Phosphacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.
• 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

• Molecular Weight: 116.100 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 116.039 Da
• Monoisotopic Mass: 116.039 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 125.000
• 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