1,3-dinitro(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 145565
• Molecular Formular: C6H4N2O4
• Molecular Mass: 174.06288903
• Monoisotopic Mass: 174.03723565
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13cH]1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13c]1[13cH][13cH][13cH][13c]([13cH]1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: WDCYWAQPCXBPJA-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dinitro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1,3-dinitro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1,3-Dinitrobenzene-13C6; 1,3-二硝基苯-13C6

Database IDs

• CAS Number: 201595-60-0
• MDL Number: MFCD00142531
• PubChem SID: 24872633; 162239770
• PubChem CID: 16213501

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.)
• Flash Point: 150 °C; 302 °F
• Density: 1.416 g/mL at 25 °C
• Mass Shift: M+6

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-H400
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 3443 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 174.01 by atom % calculation
• Linear Formula: 13C6H4(NO2)2

DETAILS

Sigma Aldrich - 491098

Packaging
100 mg in glass bottle
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.