3-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 17359
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1(cc(ccc1)C=O)OCC#C
• Canonical SMILES: C#CCOc1cccc(c1)C=O
• InChI: InChI=1S/C10H8O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h1,3-5,7-8H,6H2
• InChIKey: CYAQTWGCPCRKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-Prop-2-ynyloxy-benzaldehyde; 3-(prop-2-yn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 5651-87-6
• MDL Number: MFCD05625818
• PubChem SID: 160980666
• PubChem CID: 3161242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7561599
• LogD (pH = 7.4): 1.7561599
• Log P: 1.7561599
• Molar Refractivity: 46.6854 cm^3
• Polarizability: 17.321896 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false