2-(piperidin-3-yloxy)benzonitrile

• ChemBase ID: 297677
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1ccc(c(c1)C#N)OC1CCCNC1
• Canonical SMILES: N#Cc1ccccc1OC1CCCNC1
• InChI: InChI=1S/C12H14N2O/c13-8-10-4-1-2-6-12(10)15-11-5-3-7-14-9-11/h1-2,4,6,11,14H,3,5,7,9H2
• InChIKey: IRNZLBNNIBEIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yloxy)benzonitrile
• IUPAC Traditional name: 2-(piperidin-3-yloxy)benzonitrile
• Synonyms: 2-(3-Piperidinyloxy)benzonitrile; 2-(3-哌啶氧基)苯腈

Database IDs

• CAS Number: 902836-51-5
• MDL Number: MFCD08061059
• PubChem SID: 180683208
• PubChem CID: 24208857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3858294
• LogD (pH = 7.4): -0.22244896
• Log P: 1.7728319
• Molar Refractivity: 58.1784 cm^3
• Polarizability: 22.843061 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
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 99%