1,4-di-tert-butyl-2-nitrobenzene

• ChemBase ID: 149568
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: CC(C)(C)c1ccc(c(c1)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h7-9H,1-6H3
• InChIKey: LXBUSXRSPLOXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl-2-nitrobenzene
• IUPAC Traditional name: 1,4-di-tert-butyl-2-nitrobenzene
• Synonyms: 2,5-Di-tert-butylnitrobenzene; 2,5-二叔丁基硝基苯

Database IDs

• CAS Number: 3463-35-2
• MDL Number: MFCD00010337
• PubChem SID: 24856669; 162243733
• PubChem CID: 137948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0033426
• LogD (pH = 7.4): 5.0033426
• Log P: 5.0033426
• Molar Refractivity: 70.7145 cm^3
• Polarizability: 26.75735 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [(CH3)3C]2C6H3NO2

DETAILS

Sigma Aldrich - 275743

Packaging
25, 100 g in glass bottle