naphthalene-1,4-dicarbaldehyde

• ChemBase ID: 76465
• Molecular Formular: C12H8O2
• Molecular Mass: 184.19072
• Monoisotopic Mass: 184.0524295
• SMILES: O=Cc1ccc(c2ccccc12)C=O
• Canonical SMILES: O=Cc1ccc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H8O2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-8H
• InChIKey: XUFLAVKRRLBIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-dicarbaldehyde
• IUPAC Traditional name: naphthalene-1,4-dicarbaldehyde
• Synonyms: Naphthalene-1,4-dicarboxaldehyde

Database IDs

• CAS Number: 38153-01-4
• MDL Number: MFCD01861387
• PubChem SID: 162041369
• PubChem CID: 14079445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3877273
• LogD (pH = 7.4): 2.3877273
• Log P: 2.3877273
• Molar Refractivity: 55.6762 cm^3
• Polarizability: 21.662529 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121°C