1-tert-butyl-4-nitrobenzene

• ChemBase ID: 302011
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(C)(C)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3
• InChIKey: XSCPVQNNFLHGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-nitrobenzene
• IUPAC Traditional name: 4-T-butylnitrobenzene
• Synonyms: 4-Nitro-tert-butylbenzene; 1-tert-Butyl-4-nitrobenzene; 1-特-丁基-4-硝基苯

Database IDs

• CAS Number: 3282-56-2
• EC Number: 221-922-1
• MDL Number: MFCD00041253
• Beilstein Number: 2047337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4582863
• LogD (pH = 7.4): 3.4582863
• Log P: 3.4582863
• Molar Refractivity: 51.0444 cm^3
• Polarizability: 19.469398 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265-267°C
• Density: 1.0586
• Refractive Index: 1.5340

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 98%