6-bromo-3-methoxy-2-(trifluoromethyl)pyridine

• ChemBase ID: 244505
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: c1(C(F)(F)F)nc(ccc1OC)Br
• Canonical SMILES: COc1ccc(nc1C(F)(F)F)Br
• InChI: InChI=1S/C7H5BrF3NO/c1-13-4-2-3-5(8)12-6(4)7(9,10)11/h2-3H,1H3
• InChIKey: ZAMHUDBUJDKQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methoxy-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 6-bromo-3-methoxy-2-(trifluoromethyl)pyridine
• Synonyms: 6-bromo-3-methoxy-2-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD16610126
• PubChem SID: 164300415
• PubChem CID: 71757518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8358755
• LogD (pH = 7.4): 2.8358755
• Log P: 2.8358755
• Molar Refractivity: 44.431 cm^3
• Polarizability: 16.530092 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.922

Product Information

• Purity: 95%