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

• ChemBase ID: 17621
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C(#C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC#C
• InChI: InChI=1S/C10H8O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h1,3-6,8H,7H2
• InChIKey: GSSBOYWRKTVVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 4-(2-Propynyloxy)benzenecarbaldehyde; 3-(4-Formylphenoxy)prop-1-yne; 4-(Prop-2-yn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 5651-86-5
• MDL Number: MFCD01088150
• PubChem SID: 160980928
• PubChem CID: 1897533

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: 17.321299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 85 - 86 °C; 85-86°C
• Hydrophobicity(logP): 2.379

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%