2,6-Dinitro-p-cresol;2,6-dinitro-4-methylphenol

• CAS: 609-93-8
• Catalog Number: ACM609938
• Category: Other Products
• Molecular Weight: 198.13g/mol
• Molecular Formula: C7H6N2O5
• IUPAC Name: 4-methyl-2,6-dinitrophenol
• Canonical SMILES: CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
• InChI Key: HOYRZHJJAHRMLL-UHFFFAOYSA-N
• Melting Point: 78.0 °C;85 °C
• Solubility: Insoluble in water;Soluble in alcohol, ether, benzene
• Color/Form: Yellow needles from ether or petroleum ether;Light yellow crystalline solid
• Complexity: 221
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
• EC Number: 210-203-8
• Exact Mass: 198.027671g/mol
• Formal Charge: 0
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Heavy Atom Count: 14
• LogP: log Kow = 2.27 (est)
• Monoisotopic Mass: 198.027671g/mol
• NSC Number: 33870
• Other Experimental: Henry's Law constant = 5.30X10-8 atm-cu m/mole at 20 °C;Hydroxyl radical reaction rate constant = 3X10-13 cu cm/molecule-sec at 25 °C (est)
• Rotatable Bond Count: 0
• Stability: APPEAR TO BE STABLE IN ACID SOLN, BUT ARE SUSCEPTIBLE TO DECOMPOSITION BY UV RADIATION IN ALKALINE SOLN. /DINITROPHENOLS/
• UNII: L572BVH6NF
• Vapor Pressure: 2.2X10-5 mm Hg at 25 °C (est)
• XLogP3: 1.7