2-(3-phenylpropyl)pyridine

• ChemBase ID: 147400
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: c1ccc(cc1)CCCc1ccccn1
• Canonical SMILES: c1ccc(cc1)CCCc1ccccn1
• InChI: InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
• InChIKey: JJJPNTQYUJPWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)pyridine
• IUPAC Traditional name: 2-(3-phenylpropyl)pyridine
• Synonyms: 2-(3-Phenylpropyl)pyridine; 1-Phenyl-3-(2-pyridyl)propane; 2-(3-苯丙基)吡啶; 2-(3-苯基丙基)吡啶

Database IDs

• CAS Number: 2110-18-1
• EC Number: 218-300-7
• MDL Number: MFCD00191237
• PubChem SID: 24901868; 162241588
• PubChem CID: 459494
• FEMA ID: 3751
• Flavis Number: 14.072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.279561
• LogD (pH = 7.4): 3.6039546
• Log P: 3.6104207
• Molar Refractivity: 62.4165 cm^3
• Polarizability: 24.463629 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-143 °C/1 mmHg(lit.); 142-143°C/1mm
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Density: 1.015 g/mL at 25 °C(lit.); 1.017
• Refractive Index: n20/D 1.56(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-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%; 99%
• Empirical Formula (Hill Notation): C14H15N

DETAILS

Sigma Aldrich - W375101

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle