1-(heptafluoropropoxy)-4-nitrobenzene

• ChemBase ID: 256088
• Molecular Formular: C9H4F7NO3
• Molecular Mass: 307.1217824
• Monoisotopic Mass: 307.00794053
• SMILES: C(C(Oc1ccc([N+](=O)[O-])cc1)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(Oc1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C9H4F7NO3/c10-7(11,8(12,13)14)9(15,16)20-6-3-1-5(2-4-6)17(18)19/h1-4H
• InChIKey: WWIOFXKRADGKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857765
• PubChem SID: 164311998
• PubChem CID: 25312952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2594366
• LogD (pH = 7.4): 4.2594366
• Log P: 4.2594366
• Molar Refractivity: 50.5291 cm^3
• Polarizability: 18.024225 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.743

Product Information

• Purity: 95%