1,3-dinitropyrene

• ChemBase ID: 137930
• Molecular Formular: C16H8N2O4
• Molecular Mass: 292.24572
• Monoisotopic Mass: 292.04840675
• SMILES: c1cc2ccc3c(cc(c4c3c2c(c1)cc4)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H
• InChIKey: KTNUVDBUEAQUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dinitropyrene
• IUPAC Traditional name: 1,3-dinitropyrene
• Synonyms: 1,3-Dinitropyrene; 1,3-二硝基芘

Database IDs

• CAS Number: 75321-20-9
• MDL Number: MFCD00010493
• PubChem SID: 24857149; 162232190
• PubChem CID: 53230

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: 33.166187 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UR2454000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H8N2O4

DETAILS

Sigma Aldrich - 284335

Packaging
5 mg in glass bottle