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

• ChemBase ID: 39979
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c2c(ccc1OCC=C)cccc2)C=O
• Canonical SMILES: C=CCOc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C14H12O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2
• InChIKey: LWQBRUUHCKGAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yloxy)naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-(prop-2-en-1-yloxy)naphthalene-1-carbaldehyde
• Synonyms: 2-(Allyloxy)-1-naphthaldehyde

Database IDs

• CAS Number: 19530-43-9
• MDL Number: MFCD00231645
• PubChem SID: 161003286
• PubChem CID: 2766876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2488034
• LogD (pH = 7.4): 3.2488034
• Log P: 3.2488034
• Molar Refractivity: 64.7181 cm^3
• Polarizability: 25.753195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%