1-(4-nitrophenoxy)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 98484
• Molecular Formular: C14H7F6NO3
• Molecular Mass: 351.2006992
• Monoisotopic Mass: 351.03301241
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO3/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)24-11-3-1-10(2-4-11)21(22)23/h1-7H
• InChIKey: JMONHDKBMOQVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenoxy)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-nitrophenoxy)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 4-[3,5-Bis(trifluoromethyl)phenoxy]nitrobenzene 95%

Database IDs

• MDL Number: MFCD00662557
• PubChem SID: 162084905
• PubChem CID: 2773222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1692142
• LogD (pH = 7.4): 5.1692142
• Log P: 5.1692142
• Molar Refractivity: 71.5709 cm^3
• Polarizability: 25.277584 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 81°C

Safety Information

• Storage Warning: Irritant