1-(4-nitrophenyl)piperazine

• ChemBase ID: 68879
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(CCNCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
• InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(4-nitrophenyl)piperazine
• Synonyms: 1-(4-Nitrophenyl)piperazine 97%; 1-(4-Nitrophenyl)piperazine; 1-(4-Nitrophenyl)piperazine; 1-(4-硝基苯基)哌嗪

Database IDs

• CAS Number: 6269-89-2
• EC Number: 228-443-7
• MDL Number: MFCD00005961
• PubChem SID: 24856908; 162034609
• PubChem CID: 80447

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4949683
• LogD (pH = 7.4): 0.05171692
• Log P: 1.4853455
• Molar Refractivity: 57.5625 cm^3
• Polarizability: 21.501078 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133°C; 129-133°C; 131-133 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C10H13N3O2

DETAILS

Sigma Aldrich - 279773

Packaging
5 g in glass bottle