1,3-bis(15N)nitrobenzene

• ChemBase ID: 139781
• Molecular Formular: C6H4N2O4
• Molecular Mass: 170.0937778
• Monoisotopic Mass: 170.0111764
• SMILES: c1cc(cc(c1)[15N+](=O)[O-])[15N+](=O)[O-]
• Canonical SMILES: [O-][15N+](=O)c1cccc(c1)[15N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H/i7+1,8+1
• InChIKey: WDCYWAQPCXBPJA-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(^1^5N)nitrobenzene
• IUPAC Traditional name: 1,3-bis(^1^5N)nitrobenzene
• Synonyms: 1,3-Dinitrobenzene-15N2; 1,3-二硝基苯-15N2

Database IDs

• MDL Number: MFCD00209714
• PubChem SID: 162234029; 24882016
• PubChem CID: 16217583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8532141
• LogD (pH = 7.4): 1.8532141
• Log P: 1.8532141
• Molar Refractivity: 40.7074 cm^3
• Polarizability: 14.232577 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)
• Boiling Point: 297 °C(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 170.06 by atom % calculation
• Linear Formula: 1,3-(15NO2)2C6H4

DETAILS

Sigma Aldrich - 609595

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.