3-(pyridin-4-yl)aniline

• ChemBase ID: 88966
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: Nc1cccc(c1)c1ccncc1
• Canonical SMILES: Nc1cccc(c1)c1ccncc1
• InChI: InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2
• InChIKey: BDSBSHZVSVKIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)aniline
• IUPAC Traditional name: 3-(pyridin-4-yl)aniline
• Synonyms: 4-(3-Aminophenyl)pyridine; 3-(Pyridin-4-yl)aniline 97%; 3-pyridin-4-ylaniline

Database IDs

• CAS Number: 40034-44-4
• MDL Number: MFCD00956758
• PubChem SID: 162075852
• PubChem CID: 459523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.439786
• LogD (pH = 7.4): 1.571881
• Log P: 1.5738728
• Molar Refractivity: 53.7377 cm^3
• Polarizability: 21.623018 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%