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

• ChemBase ID: 157405
• Molecular Formular: C18H29NO
• Molecular Mass: 275.42896
• Monoisotopic Mass: 275.22491455
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)N=O)C(C)(C)C
• Canonical SMILES: O=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H29NO/c1-16(2,3)12-10-13(17(4,5)6)15(19-20)14(11-12)18(7,8)9/h10-11H,1-9H3
• InChIKey: OSICDPWAPKXXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tri-tert-butyl-2-nitrosobenzene
• IUPAC Traditional name: 1,3,5-tri-tert-butyl-2-nitrosobenzene
• Synonyms: TTBNB; 2,4,6-Tri-tert-butylnitrosobenzene; 2-Nitroso-1,3,5-tri-tert-butylbenzene; 1,3,5-Tri-tert-butyl-2-nitrosobenzene; 2,4,6-三叔丁基亚硝基苯; 2-亚硝基-1,3,5-三叔丁基苯; 1,3,5-三叔丁基-2-亚硝基苯

Database IDs

• CAS Number: 24973-59-9
• EC Number: 246-553-3
• MDL Number: MFCD00008817
• Beilstein Number: 1880006
• PubChem SID: 162251542
• PubChem CID: 90676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6860704
• LogD (pH = 7.4): 6.686122
• Log P: 6.686123
• Molar Refractivity: 87.6291 cm^3
• Polarizability: 33.2175 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168-173 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (GC)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C18H29NO

DETAILS

Sigma Aldrich - 16965

Application
Spin Trapping Reagent