1-(2-methylphenyl)piperazine hydrochloride

• ChemBase ID: 145576
• Molecular Formular: C11H17ClN2
• Molecular Mass: 212.71908
• Monoisotopic Mass: 212.10802623
• SMILES: Cc1ccccc1N1CCNCC1.Cl
• Canonical SMILES: Cc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2.ClH/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: LZNYIWJDVYCKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methylphenyl)piperazine hydrochloride
• Synonyms: 1-(o-Tolyl)piperazine hydrochloride; 1-邻甲苯基哌嗪 盐酸盐

Database IDs

• CAS Number: 70849-60-4
• MDL Number: MFCD00039030
• PubChem SID: 24900201; 162239781
• PubChem CID: 12227895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9524587
• LogD (pH = 7.4): 0.55715334
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.4248 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16N2 · HCl

DETAILS

Sigma Aldrich - T42005

Packaging
25 g in poly bottle
5 g in glass bottle