1-benzoylpiperazine hydrochloride

• ChemBase ID: 121243
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(N1CCNCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;/h1-5,12H,6-9H2;1H
• InChIKey: KSVFXAZDBKITEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpiperazine hydrochloride
• IUPAC Traditional name: 1-benzoylpiperazine hydrochloride
• Synonyms: phenyl(piperazin-1-yl)methanone hydrochloride; 1-Benzoylpiperazine hydrochloride; 1-benzoylpiperazine hydrochloride; 1-苯甲酰哌嗪 盐酸盐

Database IDs

• CAS Number: 56227-55-5
• MDL Number: MFCD00459578
• PubChem SID: 162215596; 24881408
• PubChem CID: 12203351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5387014
• LogD (pH = 7.4): 0.17518878
• Log P: 0.7353099
• Molar Refractivity: 55.6852 cm^3
• Polarizability: 21.321924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.); 66 - 68°C
• Hydrophobicity(logP): 0.758

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: 95%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C11H14N2O · HCl

DETAILS

Sigma Aldrich - 592714

Packaging
1, 5 g in glass bottle