3,7-di-tert-butyl-1,5-dinitronaphthalene

• ChemBase ID: 73967
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: [N+](=O)(c1cc(cc2c1cc(cc2[N+](=O)[O-])C(C)(C)C)C(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1cc(cc2[N+](=O)[O-])C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-17(2,3)11-7-13-14(15(9-11)19(21)22)8-12(18(4,5)6)10-16(13)20(23)24/h7-10H,1-6H3
• InChIKey: SWSWQZUTMGLDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-di-tert-butyl-1,5-dinitronaphthalene
• IUPAC Traditional name: 3,7-di-tert-butyl-1,5-dinitronaphthalene
• Synonyms: 3,7-Di-(tert-Butyl)-1,5-dinitronaphthalene; 3,7-di(tert-butyl)-1,5-dinitronaphthalene

Database IDs

• CAS Number: 20870-37-5
• MDL Number: MFCD00832098
• PubChem SID: 162038886
• PubChem CID: 2729288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9328036
• LogD (pH = 7.4): 5.9328036
• Log P: 5.9328036
• Molar Refractivity: 94.4894 cm^3
• Polarizability: 36.13056 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%