diethyl (prop-1-yn-1-yl)phosphonate

• ChemBase ID: 251284
• Molecular Formular: C7H13O3P
• Molecular Mass: 176.150081
• Monoisotopic Mass: 176.06023091
• SMILES: P(=O)(C#CC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C#CC)OCC
• InChI: InChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3
• InChIKey: QJUYNZSVUSXZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (prop-1-yn-1-yl)phosphonate
• IUPAC Traditional name: diethyl prop-1-yn-1-ylphosphonate
• Synonyms: diethyl prop-1-yn-1-ylphosphonate

Database IDs

• MDL Number: MFCD00463611
• PubChem SID: 164307194
• PubChem CID: 2784309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5402
• LogD (pH = 7.4): 1.5402
• Log P: 1.5402
• Molar Refractivity: 42.5983 cm^3
• Polarizability: 17.250126 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%