1-benzylpiperidine

• ChemBase ID: 294018
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C(N1CCCCC1)c1ccccc1
• Canonical SMILES: C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
• InChIKey: NZVZVGPYTICZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine
• IUPAC Traditional name: 1-benzylpiperidine
• Synonyms: 1-Benzylpiperidine; 1-Benzylpiperidine; 1-苄基哌啶

Database IDs

• CAS Number: 2905-56-8
• EC Number: 220-809-4
• MDL Number: MFCD00224901
• Beilstein Number: 5639
• PubChem SID: 180679549
• PubChem CID: 76190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6128942
• LogD (pH = 7.4): 0.6935973
• Log P: 2.7650087
• Molar Refractivity: 56.7427 cm^3
• Polarizability: 22.238157 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-123°C/9mm
• Density: 0.950
• Refractive Index: 1.5260

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%