3-(piperazin-1-yl)phenol

• ChemBase ID: 91259
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N1(c2cccc(c2)O)CCNCC1
• Canonical SMILES: Oc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2
• InChIKey: AYGYICRITMSJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)phenol
• IUPAC Traditional name: 3-(piperazin-1-yl)phenol
• Synonyms: 3-(1-Piperazino)phenol; 1-(3-Hydroxyphenyl) piperazine; 1-(3-Hydroxyphenyl)piperazine; 3-(Piperazin-1-yl)phenol 97%; 3-(1-Piperazinyl)phenol; 3-(piperazin-1-yl)phenol; 3-(1-哌嗪基)苯酚; 间羟基苯基哌嗪; 3-(1-哌嗪基)苯酚

Database IDs

• CAS Number: 59817-32-2
• EC Number: 000-000-0
• MDL Number: MFCD00052896
• Beilstein Number: 4248583
• PubChem SID: 24883852; 162077963
• PubChem CID: 2736597

CALCULATED PROPERTIES

• Acid pKa: 9.822622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7581316
• LogD (pH = 7.4): -0.23592632
• Log P: 0.9349631
• Molar Refractivity: 53.2229 cm^3
• Polarizability: 20.235764 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C; 210°C; 217-221 °C(lit.)
• Hydrophobicity(logP): 0.414

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2811; UN3263
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 22-34; 22-37/38-41
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H301-H315-H318-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O

DETAILS

Sigma Aldrich - 651672

Packaging
1, 5 g in glass bottle