2-fluoro-4-nitro-1-(propan-2-yl)benzene

• ChemBase ID: 292850
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: CC(C)c1c(F)cc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(cc1F)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10FNO2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,1-2H3
• InChIKey: MEKNILQFRBZDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitro-1-(propan-2-yl)benzene
• IUPAC Traditional name: 2-fluoro-1-isopropyl-4-nitrobenzene
• Synonyms: 2-Fluoro-1-isopropyl-4-nitrobenzene

Database IDs

• CAS Number: 1369836-94-1
• PubChem SID: 180678381
• PubChem CID: 11672782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.300941
• LogD (pH = 7.4): 3.300941
• Log P: 3.300941
• Molar Refractivity: 46.7857 cm^3
• Polarizability: 17.360435 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%