2-benzyl-1-chloropiperidine

• ChemBase ID: 52576
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: C1CN(C(CC1)Cc1ccccc1)Cl
• Canonical SMILES: ClN1CCCCC1Cc1ccccc1
• InChI: InChI=1S/C12H16ClN/c13-14-9-5-4-8-12(14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: YKNHGPXMQSZYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1-chloropiperidine
• IUPAC Traditional name: 2-benzyl-1-chloropiperidine
• Synonyms: 2-Benzylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD08277212
• PubChem SID: 162057339
• PubChem CID: 49757935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1139312
• LogD (pH = 7.4): 3.1139376
• Log P: 3.1139376
• Molar Refractivity: 61.2095 cm^3
• Polarizability: 23.909561 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%