2-methoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 6724
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(cnc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3
• InChIKey: KNIGTEGBOBDGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethyl)pyridine
• Synonyms: 2-Methoxy-5-(trifluoromethyl)pyridine; 2-Methoxy-5-(trifluoromethyl)pyridine 98%

Database IDs

• CAS Number: 175277-45-9
• MDL Number: MFCD00153203
• PubChem SID: 160970031
• PubChem CID: 2775312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.070127
• LogD (pH = 7.4): 2.070207
• Log P: 2.070208
• Molar Refractivity: 36.6515 cm^3
• Polarizability: 13.278553 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%