2-methyl-1,3,5-tris(15N)nitrobenzene

• ChemBase ID: 135949
• Molecular Formular: C7H5N3O6
• Molecular Mass: 230.11132669
• Monoisotopic Mass: 230.00893957
• SMILES: Cc1c(cc(cc1[15N+](=O)[O-])[15N+](=O)[O-])[15N+](=O)[O-]
• Canonical SMILES: [O-][15N+](=O)c1cc([15N+](=O)[O-])c(c(c1)[15N+](=O)[O-])C
• InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3/i8+1,9+1,10+1
• InChIKey: SPSSULHKWOKEEL-SKMPNTIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3,5-tris(^1^5N)nitrobenzene
• IUPAC Traditional name: 2-methyl-1,3,5-tris(^1^5N)nitrobenzene
• Synonyms: 2,4,6-Trinitrotoluene-15N3; 2,4,6-三硝基甲苯-15N3

Database IDs

• MDL Number: MFCD09842639
• PubChem SID: 162230220
• PubChem CID: 12217589

CALCULATED PROPERTIES

• Acid pKa: 16.991156
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.30662
• LogD (pH = 7.4): 2.30662
• Log P: 2.30662
• Molar Refractivity: 53.0733 cm^3
• Polarizability: 18.076805 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• RTECS: XU0175000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1356
• German water hazard class: -
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 1-4-23/24/25-51/53
• Safety Statements: 35-36/37-45
• RID/ADR: UN 1356 4.1/PG 1

Product Information

• Concentration: 30% in H2O
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 230.06 by atom % calculation
• Empirical Formula (Hill Notation): C7H515N3O6

DETAILS

Sigma Aldrich - 609609

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.