phenanthrene-4-carbaldehyde

• ChemBase ID: 55932
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: c12c3c(ccc2cccc1C=O)cccc3
• Canonical SMILES: O=Cc1cccc2c1c1ccccc1cc2
• InChI: InChI=1S/C15H10O/c16-10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)15(12)13/h1-10H
• InChIKey: ZCPCNJUBMFWRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene-4-carbaldehyde
• IUPAC Traditional name: phenanthrene-4-carbaldehyde
• Synonyms: Phenanthrene-4-carbaldehyde

Database IDs

• CAS Number: 41498-43-5
• MDL Number: MFCD12197690
• PubChem SID: 162060695
• PubChem CID: 299447

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6647017
• LogD (pH = 7.4): 3.6647017
• Log P: 3.6647017
• Molar Refractivity: 65.5424 cm^3
• Polarizability: 27.495644 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false