2-(piperidin-4-yloxy)benzonitrile

• ChemBase ID: 297702
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1ccc(c(c1)C#N)OC1CCNCC1
• Canonical SMILES: N#Cc1ccccc1OC1CCNCC1
• InChI: InChI=1S/C12H14N2O/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,14H,5-8H2
• InChIKey: OIFRRCRLKBGBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)benzonitrile
• IUPAC Traditional name: 2-(piperidin-4-yloxy)benzonitrile
• Synonyms: 2-(4-Piperidinyloxy)benzonitrile; 2-(4-哌啶氧基)苯腈

Database IDs

• CAS Number: 900572-37-4
• MDL Number: MFCD08061090
• PubChem SID: 180683233
• PubChem CID: 16732591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8919697
• LogD (pH = 7.4): -1.0476507
• Log P: 1.315429
• Molar Refractivity: 58.3992 cm^3
• Polarizability: 22.843115 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%