1H-imidazol-4-ylmethanol; 2,4,6-trinitrophenol

• ChemBase ID: 170822
• Molecular Formular: C10H9N5O8
• Molecular Mass: 327.20716
• Monoisotopic Mass: 327.04511227
• SMILES: c1(nc[nH]c1)CO.c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.OCc1c[nH]cn1
• InChI: InChI=1S/C6H3N3O7.C4H6N2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;7-2-4-1-5-3-6-4/h1-2,10H;1,3,7H,2H2,(H,5,6)
• InChIKey: ZSHKBAUJMQICOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-4-ylmethanol; 2,4,6-trinitrophenol
• IUPAC Traditional name: 4-(hydroxymethyl)imidazole; trinitrophenol
• Synonyms: 4-Imidazolemethanol Picrate; 1H-Imidazole-5-methanol 2,4,6-Trinitrophenol; 4-(Hydroxymethyl)imidazole Picrate

Database IDs

• CAS Number: 6293-52-3
• PubChem SID: 164226732
• PubChem CID: 80514

CALCULATED PROPERTIES

• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.085136 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Yellow Solid
• Melting Point: 203.5-206°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Hygroscopic