1-(4-iodophenyl)piperazine hydrochloride

• ChemBase ID: 144593
• Molecular Formular: C10H14ClIN2
• Molecular Mass: 324.58903
• Monoisotopic Mass: 323.98902414
• SMILES: c1cc(ccc1N1CCNCC1)I.Cl
• Canonical SMILES: Ic1ccc(cc1)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13IN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: AABZSGMNVRFNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-iodophenyl)piperazine hydrochloride
• Synonyms: 1-(4-Iodophenyl)piperazine hydrochloride; 1-(4-碘苯基)哌嗪 盐酸盐

Database IDs

• CAS Number: 624726-35-8
• MDL Number: MFCD04119724
• PubChem SID: 162238805; 24883520
• PubChem CID: 16217850

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53111273
• LogD (pH = 7.4): 0.9859918
• Log P: 2.4743059
• Molar Refractivity: 64.6045 cm^3
• Polarizability: 24.688969 Å^3
• Polar Surface Area: 15.27 Å^2

PROPERTIES

Physical Property

• Melting Point: 177-181 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: IC6H4C4H9N2 · HCl

DETAILS

Sigma Aldrich - 647268

Packaging
1, 10 g in glass bottle