1-(2-ethoxyphenyl)piperazine hydrochloride

• ChemBase ID: 123389
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: N1(c2c(OCC)cccc2)CCNCC1.Cl
• Canonical SMILES: CCOc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
• InChIKey: OPDWQXGKXOCCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-ethoxyphenyl)piperazine hydrochloride
• Synonyms: 1-(2-Ethoxyphenyl)piperazine monohydrochloride; 1-(2-ethoxyphenyl)piperazine hydrochloride; 1-(2-乙氧基苯基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 83081-75-8
• EC Number: 280-190-1
• MDL Number: MFCD00012763
• PubChem SID: 24856631; 162217742
• PubChem CID: 12862418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2437923
• LogD (pH = 7.4): 0.2939453
• Log P: 1.744498
• Molar Refractivity: 62.4538 cm^3
• Polarizability: 23.997545 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C12H18N2O · HCl

DETAILS

Sigma Aldrich - 275174

Packaging
25, 100 g in glass bottle