1-(tert-butoxy)-4-nitrobenzene

• ChemBase ID: 279115
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: [N+](=O)(c1ccc(OC(C)(C)C)cc1)[O-]
• Canonical SMILES: CC(Oc1ccc(cc1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)14-9-6-4-8(5-7-9)11(12)13/h4-7H,1-3H3
• InChIKey: WQGIOEFHXBODQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(tert-butoxy)-4-nitrobenzene
• Synonyms: 1-(tert-butoxy)-4-nitrobenzene

Database IDs

• MDL Number: MFCD03094683
• PubChem SID: 164335025
• PubChem CID: 10943395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8095183
• LogD (pH = 7.4): 2.8095183
• Log P: 2.8095183
• Molar Refractivity: 53.6515 cm^3
• Polarizability: 20.240961 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.341

Product Information

• Purity: 95%