1-ethynyl-4-propoxybenzene

• ChemBase ID: 79479
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: O(c1ccc(cc1)C#C)CCC
• Canonical SMILES: CCCOc1ccc(cc1)C#C
• InChI: InChI=1S/C11H12O/c1-3-9-12-11-7-5-10(4-2)6-8-11/h2,5-8H,3,9H2,1H3
• InChIKey: NMKZRVMAECEGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-propoxybenzene
• IUPAC Traditional name: 1-ethynyl-4-propoxybenzene
• Synonyms: 1-Ethynyl-4-propoxybenzene; 4-Propoxyphenylacetylene

Database IDs

• CAS Number: 39604-97-2
• MDL Number: MFCD00173879
• PubChem SID: 162044242
• PubChem CID: 2775123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.84574
• LogD (pH = 7.4): 2.84574
• Log P: 2.84574
• Molar Refractivity: 46.9661 cm^3
• Polarizability: 19.125607 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold