2-(propan-2-yloxy)naphthalene-1-carbaldehyde

• ChemBase ID: 276371
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: c1(c(OC(C)C)ccc2c1cccc2)C=O
• Canonical SMILES: O=Cc1c(ccc2c1cccc2)OC(C)C
• InChI: InChI=1S/C14H14O2/c1-10(2)16-14-8-7-11-5-3-4-6-12(11)13(14)9-15/h3-10H,1-2H3
• InChIKey: RIUGCNDMPSXTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-isopropoxynaphthalene-1-carbaldehyde
• Synonyms: 2-(propan-2-yloxy)naphthalene-1-carbaldehyde; 2-isopropoxy-1-naphthaldehyde

Database IDs

• CAS Number: 885-24-5
• MDL Number: MFCD02629634
• PubChem SID: 164332281
• PubChem CID: 882445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2909367
• LogD (pH = 7.4): 3.2909367
• Log P: 3.2909367
• Molar Refractivity: 64.7228 cm^3
• Polarizability: 25.984375 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.791

Product Information

• Purity: 95%