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

• ChemBase ID: 69908
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: c1(c(cc(cn1)Br)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C7H5BrF3NO/c1-13-6-5(7(9,10)11)2-4(8)3-12-6/h2-3H,1H3
• InChIKey: ZIOFHXRZJCIBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-bromo-2-methoxy-3-(trifluoromethyl)pyridine
• Synonyms: 5-Bromo-2-methoxy-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1214377-42-0
• MDL Number: MFCD13185815
• PubChem SID: 162035633
• PubChem CID: 53393182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8389585
• LogD (pH = 7.4): 2.8389606
• Log P: 2.8389606
• Molar Refractivity: 44.2743 cm^3
• Polarizability: 16.4863 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%