1,2,3-trifluoro-5-methoxy-4-nitrobenzene

• ChemBase ID: 180315
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: COc1c(c(c(c(c1)F)F)F)[N+](=O)[O-]
• Canonical SMILES: COc1cc(F)c(c(c1[N+](=O)[O-])F)F
• InChI: InChI=1S/C7H4F3NO3/c1-14-4-2-3(8)5(9)6(10)7(4)11(12)13/h2H,1H3
• InChIKey: ZSOYSDLZDZGEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-5-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-5-methoxy-4-nitrobenzene
• Synonyms: 1,2,3-Trifluoro-5-methoxy-4-nitrobenzene; 1,2,3-Trifluoro-5-methoxy-4-nitro-benzene; 2-nitro-3,4,5-trifluoroanisole

Database IDs

• CAS Number: 925890-13-7
• MDL Number: MFCD09025341
• PubChem SID: 164236225
• PubChem CID: 26596869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1836646
• LogD (pH = 7.4): 2.1836646
• Log P: 2.1836646
• Molar Refractivity: 39.4909 cm^3
• Polarizability: 14.360811 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%