3-(piperidin-4-yloxy)benzonitrile hydrochloride

• ChemBase ID: 297757
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1cc(cc(c1)OC1CCNCC1)C#N.Cl
• Canonical SMILES: N#Cc1cccc(c1)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c13-9-10-2-1-3-12(8-10)15-11-4-6-14-7-5-11;/h1-3,8,11,14H,4-7H2;1H
• InChIKey: YRNQJNMHJHPFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yloxy)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yloxy)benzonitrile hydrochloride
• Synonyms: 3-(4-Piperidinyloxy)benzonitrile hydrochloride; 4-(4-哌啶基羰基)苯基三氟硼酸钾

Database IDs

• CAS Number: 950649-07-7
• MDL Number: MFCD11977714
• PubChem SID: 180683288
• PubChem CID: 53433745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8919698
• LogD (pH = 7.4): -1.0476512
• Log P: 1.315429
• Molar Refractivity: 58.3992 cm^3
• Polarizability: 22.840996 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: 97%