1-[(3-bromophenyl)methyl]piperidine

• ChemBase ID: 59505
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: N1(Cc2cc(Br)ccc2)CCCCC1
• Canonical SMILES: Brc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C12H16BrN/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2
• InChIKey: HQVJFZUPPAXRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]piperidine
• Synonyms: 1-(3-Bromobenzyl)piperidine

Database IDs

• CAS Number: 59507-40-3
• MDL Number: MFCD06080691
• PubChem SID: 162064268
• PubChem CID: 3847066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3542191
• LogD (pH = 7.4): 3.0590172
• Log P: 3.5337613
• Molar Refractivity: 64.3655 cm^3
• Polarizability: 24.85398 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.32

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 98%