4-(3-phenylpropyl)pyridin-1-ium-1-olate

• ChemBase ID: 150815
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1ccc(cc1)CCCc1cc[n+](cc1)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)CCCc1ccccc1
• InChI: InChI=1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2
• InChIKey: OOFBEJNEUVLZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(3-phenylpropyl)pyridin-1-ium-1-olate
• Synonyms: 4-(3-Phenylpropyl)pyridine N-oxide; 4-(3-苯丙基)吡啶氮氧化物

Database IDs

• CAS Number: 34122-28-6
• MDL Number: MFCD00129033
• PubChem SID: 24870403; 162244975
• PubChem CID: 688320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4763155
• LogD (pH = 7.4): 2.4763474
• Log P: 2.476348
• Molar Refractivity: 66.5298 cm^3
• Polarizability: 24.868023 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-65 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H15NO

DETAILS

Sigma Aldrich - 467367

Packaging
1, 5 g in glass bottle