4-(4-bromophenyl)piperidine

• ChemBase ID: 34534
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: c1(ccc(cc1)C1CCNCC1)Br
• Canonical SMILES: Brc1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C11H14BrN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10,13H,5-8H2
• InChIKey: ZKABWLFDCJKQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)piperidine
• IUPAC Traditional name: 4-(4-bromophenyl)piperidine
• Synonyms: 4-(4-Bromophenyl)piperidine; 1-(4-Bromophenyl)piperidine; 4-(4-Bromo-phenyl)-piperidine

Database IDs

• CAS Number: 80980-89-8; 22148-20-5
• MDL Number: MFCD03426370; MFCD04112533
• PubChem SID: 160997841
• PubChem CID: 2757159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37478992
• LogD (pH = 7.4): 0.28335318
• Log P: 2.8470633
• Molar Refractivity: 59.1018 cm^3
• Polarizability: 22.951576 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 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-P501A

Product Information

• Purity: 95+%; 97%