5-methoxy-1,2,3-trinitrobenzene

• ChemBase ID: 130018
• Molecular Formular: C7H5N3O7
• Molecular Mass: 243.1305
• Monoisotopic Mass: 243.01274952
• SMILES: COc1cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O7/c1-17-4-2-5(8(11)12)7(10(15)16)6(3-4)9(13)14/h2-3H,1H3
• InChIKey: ASSSGXFIMKSEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3-trinitrobenzene
• IUPAC Traditional name: trinitroanisole
• Synonyms: 2,4,6-Trinitroanisol; picric acid, methyl ester; trisol; trinol; trinitroanisole; Trinitroanisole

Database IDs

• CAS Number: 606-35-9
• PubChem SID: 162224304
• PubChem CID: 21523198
• Chemspider ID: 15546303
• Wikipedia Title: Trinitroanisole

CALCULATED PROPERTIES

• Acid pKa: 18.023882
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6355271
• LogD (pH = 7.4): 1.6355271
• Log P: 1.6355271
• Molar Refractivity: 54.4953 cm^3
• Polarizability: 18.928005 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water, soluble in diethyl ether and hot ethanol
• Apperance: yellow, "leaf-like" crystals
• Melting Point: 68 °C
• Boiling Point: explodes
• Density: 1.61 g/cm^3

Safety Information

• Main Hazard: explosive