4-(3-phenylpropyl)pyridine

• ChemBase ID: 145532
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: c1ccc(cc1)CCCc1ccncc1
• Canonical SMILES: c1ccc(cc1)CCCc1ccncc1
• InChI: InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
• InChIKey: AQIIVEISJBBUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)pyridine
• IUPAC Traditional name: pyridine, 4-(3-phenylpropyl)-
• Synonyms: 4-(3-Phenylpropyl)pyridine; 1-Phenyl-3-(4-pyridyl)propane; 4-(3-苯丙基)吡啶

Database IDs

• CAS Number: 2057-49-0
• EC Number: 218-159-1
• MDL Number: MFCD00047458
• Beilstein Number: 142242
• PubChem SID: 162239737; 24847453
• PubChem CID: 74937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3803463
• LogD (pH = 7.4): 3.7284565
• Log P: 3.7365048
• Molar Refractivity: 62.8403 cm^3
• Polarizability: 24.461626 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 320-322°C; 322 °C(lit.)
• Flash Point: 113 °C; 140°C(284°F); 235.4 °F
• Density: 0.853; 1.03 g/mL at 25 °C(lit.)
• Refractive Index: 1.5630; n20/D 1.563(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H313; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P312-P312-P330-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H15N

DETAILS

Sigma Aldrich - 121231

Packaging
50 mL in glass bottle