1-nitro-4-(pentafluoroethoxy)benzene

• ChemBase ID: 255992
• Molecular Formular: C8H4F5NO3
• Molecular Mass: 257.114276
• Monoisotopic Mass: 257.01113409
• SMILES: C(C(F)(F)F)(Oc1ccc([N+](=O)[O-])cc1)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H4F5NO3/c9-7(10,11)8(12,13)17-6-3-1-5(2-4-6)14(15)16/h1-4H
• InChIKey: MKBFCCDCVFHRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(pentafluoroethoxy)benzene
• IUPAC Traditional name: 1-nitro-4-(pentafluoroethoxy)benzene
• Synonyms: 1-nitro-4-(pentafluoroethoxy)benzene

Database IDs

• MDL Number: MFCD02708322
• PubChem SID: 164311902
• PubChem CID: 4668554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5587938
• LogD (pH = 7.4): 3.5587938
• Log P: 3.5587938
• Molar Refractivity: 45.8611 cm^3
• Polarizability: 16.214134 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.958

Product Information

• Purity: 95%