1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one

• ChemBase ID: 42648
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C(#C)COc1ccc(C(=O)C)cc1
• Canonical SMILES: C#CCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H10O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h1,4-7H,8H2,2H3
• InChIKey: VQORXUVLMTXOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(prop-2-yn-1-yloxy)phenyl]ethanone
• Synonyms: 1-[4-(prop-2-yn-1-yloxy)phenyl]ethan-1-one; 1-[4-(2-Propynyloxy)phenyl]-1-ethanone

Database IDs

• CAS Number: 34264-14-7
• MDL Number: MFCD03001308
• PubChem SID: 162047411
• PubChem CID: 2764532

CALCULATED PROPERTIES

• Acid pKa: 16.262405
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6013051
• LogD (pH = 7.4): 1.6013051
• Log P: 1.6013051
• Molar Refractivity: 50.5042 cm^3
• Polarizability: 19.162382 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C; 81 - 83 °C; 81-83°C
• Hydrophobicity(logP): 2.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%