1-(propan-2-yl)piperazine

• ChemBase ID: 26838
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(C(C)C)CCNCC1
• Canonical SMILES: CC(N1CCNCC1)C
• InChI: InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3
• InChIKey: WHKWMTXTYKVFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperazine
• IUPAC Traditional name: piperazine, 1-isopropyl-
• Synonyms: 1-(Prop-2-yl)piperazine; 1-(Isopropyl)piperazine 97%; 1-Isopropylpiperazine; 1-Isopropylpiperazine; N-异丙基哌嗪; 1-异丙基哌嗪

Database IDs

• CAS Number: 4318-42-7; 137186-14-2
• EC Number: 224-345-3
• MDL Number: MFCD00167971
• PubChem SID: 160990145; 24880329
• PubChem CID: 78013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1597106
• LogD (pH = 7.4): -1.9110181
• Log P: 0.42762408
• Molar Refractivity: 39.9109 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-181 °C(lit.); 180-181°C/760mm; 180-181°C
• Flash Point: 129.2 °F; 54 °C; 54°C(130°F)
• Density: 0.896
• Refractive Index: 1.4700; n20/D 1.4710(lit.)
• Hydrophobicity(logP): 0.6

Safety Information

• Storage Warning: Flammable/Toxic/Irritant/Corrosive; IRRITANT
• RTECS: TM0860000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1992; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-21-34; 10-21-36/37/38
• Safety Statements: 16-26-36; 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H311-H315-H319-H335; H311-H314-H318-H226
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Bulk Density: 0.896 g/mL
• Empirical Formula (Hill Notation): C7H16N2

DETAILS

Sigma Aldrich - 566853

Packaging
1 g in glass bottle