1-[(4-bromophenyl)methyl]piperidine

• ChemBase ID: 28274
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: N1(Cc2ccc(Br)cc2)CCCCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C12H16BrN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2
• InChIKey: ILQFFXGIIWWTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]piperidine
• Synonyms: 1-(4-Bromobenzyl)piperidine; 1-(4-Bromobenzyl)piperidine

Database IDs

• CAS Number: 178162-69-1
• MDL Number: MFCD06080709
• PubChem SID: 160991581
• PubChem CID: 16495045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4910485
• LogD (pH = 7.4): 3.1490583
• Log P: 3.5337613
• Molar Refractivity: 64.3655 cm^3
• Polarizability: 24.853952 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
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%