4-(4-bromophenyl)piperidine-4-carbonitrile

• ChemBase ID: 64021
• Molecular Formular: C12H13BrN2
• Molecular Mass: 265.14902
• Monoisotopic Mass: 264.02621043
• SMILES: N#CC1(CCNCC1)c1ccc(Br)cc1
• Canonical SMILES: N#CC1(CCNCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrN2/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4,15H,5-8H2
• InChIKey: NWSFSVGHKAZFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-(4-bromophenyl)piperidine-4-carbonitrile
• Synonyms: 4-(4-Bromophenyl)piperidine-4-carbonitrile

Database IDs

• CAS Number: 1255666-69-3
• MDL Number: MFCD18433614
• PubChem SID: 162029760
• PubChem CID: 65814378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6521353
• LogD (pH = 7.4): 0.80204296
• Log P: 2.3967519
• Molar Refractivity: 64.2734 cm^3
• Polarizability: 24.739658 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%