3-(piperidin-1-ylmethyl)phenol

• ChemBase ID: 296505
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1cc(cc(c1)O)CN1CCCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C12H17NO/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2
• InChIKey: ORGBERFQYFWYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)phenol
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)phenol
• Synonyms: 1-(3-Hydroxybenzyl)piperidine; 3-(1-Piperidinylmethyl)phenol; 3-(1-哌啶甲基)苯酚

Database IDs

• CAS Number: 73279-04-6
• MDL Number: MFCD00800250
• PubChem SID: 180682036
• PubChem CID: 826974

CALCULATED PROPERTIES

• Acid pKa: 9.516406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54248065
• LogD (pH = 7.4): 1.1659572
• Log P: 2.1412714
• Molar Refractivity: 58.7236 cm^3
• Polarizability: 22.792385 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%