2,4,5-trifluoro-3-methoxybenzonitrile

• ChemBase ID: 800998
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: C(#N)c1c(c(c(c(c1)F)F)OC)F
• Canonical SMILES: N#Cc1cc(F)c(c(c1F)OC)F
• InChI: InChI=1S/C8H4F3NO/c1-13-8-6(10)4(3-12)2-5(9)7(8)11/h2H,1H3
• InChIKey: JFKKSZAQWUIHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methoxybenzonitrile
• IUPAC Traditional name: 2,4,5-trifluoro-3-methoxybenzonitrile
• Synonyms: 2,4,5-Trifluoro-3-methoxy-benzonitrile

Database IDs

• CAS Number: 112811-63-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0997765
• LogD (pH = 7.4): 2.0997765
• Log P: 2.0997765
• Molar Refractivity: 38.892 cm^3
• Polarizability: 14.054361 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%