dinitro(2H4)benzene

• ChemBase ID: 146213
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
• InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dinitro(^2H₄)benzene
• IUPAC Traditional name: dinitro(^2H₄)benzene
• Synonyms: 1,3-Dinitrobenzene-d4; 1,3-二硝基苯-d4

Database IDs

• CAS Number: 54247-05-1
• MDL Number: MFCD00084139
• PubChem SID: 24864277; 162240412
• PubChem CID: 185765

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: 14.264829 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.)
• Flash Point: 150 °C; 302 °F
• Mass Shift: M+4

Safety Information

• UN Number: 3443
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 3443 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 172.05 by atom % calculation
• Linear Formula: C6D4(NO2)2

DETAILS

Sigma Aldrich - 389366

Packaging
1 g in glass bottle
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