1-tert-butyl-3-nitrobenzene

• ChemBase ID: 796602
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(cc(ccc1)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3
• InChIKey: ZKRDQLBHUZNPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-nitrobenzene
• IUPAC Traditional name: 1-tert-butyl-3-nitro-benzene
• Synonyms: 1-(tert-Butyl)-3-nitrobenzene

Database IDs

• CAS Number: 23132-52-7

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: 19.469503 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%