2-(3-methoxyphenyl)piperazine

• ChemBase ID: 22370
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N1C(CNCC1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C11H16N2O/c1-14-10-4-2-3-9(7-10)11-8-12-5-6-13-11/h2-4,7,11-13H,5-6,8H2,1H3
• InChIKey: SAQIBFOALNPYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)piperazine
• IUPAC Traditional name: 2-(3-methoxyphenyl)piperazine
• Synonyms: 2-(3-Methoxyphenyl)piperazine; 2-(3-Methoxy-phenyl)-piperazine; 2-(3-METHOXYPHENYL)PIPERAZINE; 2-(3-甲氧基苯基)哌嗪; 2-(3-甲氧苯基)]哌嗪

Database IDs

• CAS Number: 790164-75-9
• MDL Number: MFCD05864681
• PubChem SID: 160985677
• PubChem CID: 4252767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1882524
• LogD (pH = 7.4): -0.6842354
• Log P: 0.8977621
• Molar Refractivity: 56.1948 cm^3
• Polarizability: 22.542477 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-39 °C
• Flash Point: >110 °C; >230 °F
• Refractive Index: 1.5655

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-36/37/38; 34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H16N2O

DETAILS

Sigma Aldrich - 702064

Packaging
1 g in glass bottle
250 mg in glass bottle