1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 9413
• Molecular Formular: C14H10F3NO4
• Molecular Mass: 313.2287096
• Monoisotopic Mass: 313.05619247
• SMILES: c1c(cc(c(c1)Oc1ccc(cc1)OC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H10F3NO4/c1-21-10-3-5-11(6-4-10)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
• InChIKey: WJNPONNEXMSLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-(4-Methoxyphenoxy)-3-nitrobenzotrifluoride; 4-(4-Methoxyphenoxy)-3-nitrobenzotrifluoride 97%

Database IDs

• CAS Number: 1996-69-6
• MDL Number: MFCD00052260
• PubChem SID: 160972720
• PubChem CID: 2775271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.133694
• LogD (pH = 7.4): 4.133694
• Log P: 4.133694
• Molar Refractivity: 72.0604 cm^3
• Polarizability: 26.296658 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false