4-propylpyridine

• ChemBase ID: 76866
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: n1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccncc1
• InChI: InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
• InChIKey: JAWZAONCXMJLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylpyridine
• IUPAC Traditional name: 4-propylpyridine
• Synonyms: 4-n-PROPYLPYRIDINE; 1-(Pyridin-4-yl)propane; 4-Propylpyridine

Database IDs

• CAS Number: 1122-81-2
• EC Number: 214-360-3
• MDL Number: MFCD00014639
• PubChem SID: 162041768
• PubChem CID: 70738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7988423
• LogD (pH = 7.4): 2.149963
• Log P: 2.158132
• Molar Refractivity: 38.1443 cm^3
• Polarizability: 14.899972 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190°C
• Density: 0.93

Safety Information

• Storage Warning: Irritant/Store under Argon

DETAILS

MP Biomedicals - 05217169

MP Biomedicals Rare Chemical collection