4-fluoro-1-nitro-2-(pentan-2-yloxy)benzene

• ChemBase ID: 290234
• Molecular Formular: C11H14FNO3
• Molecular Mass: 227.2321632
• Monoisotopic Mass: 227.09577153
• SMILES: CC(Oc1cc(F)ccc1[N+](=O)[O-])CCC
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OC(CCC)C)F
• InChI: InChI=1S/C11H14FNO3/c1-3-4-8(2)16-11-7-9(12)5-6-10(11)13(14)15/h5-8H,3-4H2,1-2H3
• InChIKey: DMGXWZCNPSMBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-nitro-2-(pentan-2-yloxy)benzene
• IUPAC Traditional name: 4-fluoro-1-nitro-2-(pentan-2-yloxy)benzene
• Synonyms: 4-Fluoro-1-nitro-2-(pentan-2-yloxy)benzene

Database IDs

• CAS Number: 1314987-41-1
• PubChem SID: 180675765
• PubChem CID: 54758765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6387348
• LogD (pH = 7.4): 3.6387348
• Log P: 3.6387348
• Molar Refractivity: 57.3505 cm^3
• Polarizability: 21.81222 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%