4-(piperazin-2-yl)phenol

• ChemBase ID: 66289
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(ccc(cc1)C1NCCNC1)O
• Canonical SMILES: Oc1ccc(cc1)C1NCCNC1
• InChI: InChI=1S/C10H14N2O/c13-9-3-1-8(2-4-9)10-7-11-5-6-12-10/h1-4,10-13H,5-7H2
• InChIKey: SASIFHOHGBPKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-2-yl)phenol
• IUPAC Traditional name: 4-(piperazin-2-yl)phenol
• Synonyms: 4-(Piperazin-2-yl)phenol; 2-(4-Hydroxyphenyl)piperazine; 4-(2-Piperazino)phenol; 4-(2-Piperazinyl)phenol; 4-Piperazin-2-yl-phenol; 4-(2-哌嗪)苯酚

Database IDs

• CAS Number: 783251-37-6
• MDL Number: MFCD05864684
• PubChem SID: 162032027
• PubChem CID: 16740778

CALCULATED PROPERTIES

• Acid pKa: 9.621996
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3562765
• LogD (pH = 7.4): -0.8756262
• Log P: 0.31933224
• Molar Refractivity: 51.7125 cm^3
• Polarizability: 20.623997 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 204°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%