1-[(4-isocyanatophenyl)methyl]piperidine

• ChemBase ID: 92608
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(CCCCC1)Cc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C13H16N2O/c16-11-14-13-6-4-12(5-7-13)10-15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
• InChIKey: XNVZPAQMEUGJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-isocyanatophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(4-isocyanatophenyl)methyl]piperidine
• Synonyms: 1-(4-isocyanatobenzyl)piperidine; 1-(4-Isocyanatobenzyl)piperidine; 4-(Piperidin-1-ylmethyl)phenyl isocyanate

Database IDs

• CAS Number: 879896-46-5
• MDL Number: MFCD08435873
• PubChem SID: 162079306
• PubChem CID: 18525778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16033497
• LogD (pH = 7.4): 1.9291792
• Log P: 2.6745644
• Molar Refractivity: 65.8147 cm^3
• Polarizability: 24.477833 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-90°C/0.1mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%