1-[(2-bromophenyl)methyl]piperidine

• ChemBase ID: 59506
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: c1(CN2CCCCC2)c(Br)cccc1
• Canonical SMILES: Brc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C12H16BrN/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2
• InChIKey: YHPWAILJEPQMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(2-bromophenyl)methyl]piperidine
• Synonyms: 1-(2-Bromobenzyl)piperidine

Database IDs

• CAS Number: 1459-22-9
• MDL Number: MFCD07775745
• PubChem SID: 162064269
• PubChem CID: 16495052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2270339
• LogD (pH = 7.4): 2.9645567
• Log P: 3.5337613
• Molar Refractivity: 64.3655 cm^3
• Polarizability: 24.854815 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%