2-(4-aminophenyl)acetaldehyde

• ChemBase ID: 811038
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(C=O)c1ccc(cc1)N
• Canonical SMILES: O=CCc1ccc(cc1)N
• InChI: InChI=1S/C8H9NO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,6H,5,9H2
• InChIKey: OOVPKTABSPKFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-aminophenyl)acetaldehyde
• Synonyms: (4-AMINO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 204838-36-8

CALCULATED PROPERTIES

• Acid pKa: 15.475353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5928047
• LogD (pH = 7.4): 0.6230521
• Log P: 0.6234519
• Molar Refractivity: 41.1406 cm^3
• Polarizability: 15.221094 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%