1-[(4-bromophenyl)methyl]piperazine

• ChemBase ID: 25237
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: N1(Cc2ccc(Br)cc2)CCNCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C11H15BrN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: MAHWBNAOEVAPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]piperazine
• Synonyms: 1-(4-Bromobenzyl)piperazine; 1-(4-Bromobenzyl)piperazine; 1-[(4-bromophenyl)methyl]piperazine; 1-(4-溴苄基)哌嗪

Database IDs

• CAS Number: 91345-62-9
• MDL Number: MFCD02177416
• PubChem SID: 24883739; 160988544; 24845770
• PubChem CID: 876494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97114766
• LogD (pH = 7.4): 0.34217212
• Log P: 2.147467
• Molar Refractivity: 62.9789 cm^3
• Polarizability: 24.5523 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C; 56-62 °C(lit.)
• Boiling Point: 112-116 °C/0.3 mmHg(lit.)
• Hydrophobicity(logP): 2.738

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 3
• Drug Control: Home Office Schedule 1

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H15BrN2

DETAILS

Sigma Aldrich - 650234

Packaging
1 g in glass bottle