1,3,5-tri-tert-butyl-2-nitrobenzene

• ChemBase ID: 150133
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
• InChIKey: IMDZOFHRUMJNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tri-tert-butyl-2-nitrobenzene
• IUPAC Traditional name: 1,3,5-tri-tert-butyl-2-nitrobenzene
• Synonyms: 2,4,6-Tri-tert-butylnitrobenzene; 2,4,6-三叔丁基硝基苯

Database IDs

• CAS Number: 4074-25-3
• EC Number: 223-789-5
• MDL Number: MFCD00008818
• PubChem SID: 24853363; 162244295
• PubChem CID: 77691

CALCULATED PROPERTIES

• Polarizability: 34.05304 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.548399
• LogD (pH = 7.4): 6.548399
• Log P: 6.548399
• Molar Refractivity: 89.3804 cm^3

PROPERTIES

Physical Property

• Melting Point: 205-206 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: [(CH3)3C]3C6H2NO2

DETAILS

Sigma Aldrich - 223042

Packaging
1 g in glass bottle