2-(prop-2-yn-1-yloxy)naphthalene-1-carbaldehyde

• ChemBase ID: 42228
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: c1(c2c(ccc1OCC#C)cccc2)C=O
• Canonical SMILES: C#CCOc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C14H10O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h1,3-8,10H,9H2
• InChIKey: PBBARMTULNYTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)naphthalene-1-carbaldehyde
• Synonyms: 2-(prop-2-yn-1-yloxy)-1-naphthaldehyde; 2-(2-Propynyloxy)-1-naphthaldehyde; 2-(prop-2-yn-1-yloxy)naphthalene-1-carbaldehyde

Database IDs

• CAS Number: 58758-48-8
• MDL Number: MFCD02629636
• PubChem SID: 162046991
• PubChem CID: 2068128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7456367
• LogD (pH = 7.4): 2.7456367
• Log P: 2.7456367
• Molar Refractivity: 63.1356 cm^3
• Polarizability: 24.875643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 112 °C; 108-112°C
• Hydrophobicity(logP): 3.553

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; null%