1,6-dinitropyrene

• ChemBase ID: 131932
• Molecular Formular: C16H8N2O4
• Molecular Mass: 292.24572
• Monoisotopic Mass: 292.04840675
• SMILES: c1cc2c(ccc3c2c2c1ccc(c2cc3)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H
• InChIKey: GUXACCKTQWVTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dinitropyrene
• IUPAC Traditional name: 1,6-dinitropyrene
• Synonyms: 1,6-Dinitropyrene; 1,6-二硝基芘

Database IDs

• CAS Number: 42397-64-8
• MDL Number: MFCD00010494
• PubChem SID: 24894280; 24857148; 162226209
• PubChem CID: 39184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.163896
• LogD (pH = 7.4): 4.163896
• Log P: 4.163896
• Molar Refractivity: 81.372 cm^3
• Polarizability: 33.165524 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: UR2455000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H8N2O4

DETAILS

Sigma Aldrich - 284327

Packaging
5 mg in glass bottle