3-(piperidin-3-yloxy)benzonitrile

• ChemBase ID: 297690
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1cc(cc(c1)OC1CCCNC1)C#N
• Canonical SMILES: N#Cc1cccc(c1)OC1CCCNC1
• InChI: InChI=1S/C12H14N2O/c13-8-10-3-1-4-11(7-10)15-12-5-2-6-14-9-12/h1,3-4,7,12,14H,2,5-6,9H2
• InChIKey: OSURJDMYHKQISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 902836-93-5
• MDL Number: MFCD08061079
• PubChem SID: 180683221
• PubChem CID: 22309128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3922493
• LogD (pH = 7.4): -0.2579887
• Log P: 1.7728319
• Molar Refractivity: 58.1784 cm^3
• Polarizability: 22.84094 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%