4-(4-methylphenoxy)piperidine

• ChemBase ID: 20980
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCNCC1
• InChI: InChI=1S/C12H17NO/c1-10-2-4-11(5-3-10)14-12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3
• InChIKey: FFFNUHGMXGAUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)piperidine
• IUPAC Traditional name: 4-(4-methylphenoxy)piperidine
• Synonyms: 4-(4-Methylphenoxy)piperidine; 4-(p-Tolyloxy)piperidine; 4-(4-Methylphenoxy)piperidine; 4-对甲苯氧基哌啶

Database IDs

• CAS Number: 63843-49-2
• MDL Number: MFCD04115017
• PubChem SID: 160984287
• PubChem CID: 3837497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2346445
• LogD (pH = 7.4): -0.390326
• Log P: 1.9727541
• Molar Refractivity: 57.7188 cm^3
• Polarizability: 22.790892 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.172

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%