2-(tert-butoxy)-4-fluoro-1-nitrobenzene

• ChemBase ID: 244861
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(C)(C)C)[O-]
• Canonical SMILES: CC(Oc1cc(F)ccc1[N+](=O)[O-])(C)C
• InChI: InChI=1S/C10H12FNO3/c1-10(2,3)15-9-6-7(11)4-5-8(9)12(13)14/h4-6H,1-3H3
• InChIKey: PORIJRZUPCCODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-(tert-butoxy)-4-fluoro-1-nitrobenzene
• Synonyms: 2-(tert-butoxy)-4-fluoro-1-nitrobenzene

Database IDs

• MDL Number: MFCD22741263
• PubChem SID: 164300771
• PubChem CID: 71757600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9522204
• LogD (pH = 7.4): 2.9522204
• Log P: 2.9522204
• Molar Refractivity: 53.8679 cm^3
• Polarizability: 19.990187 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%