methyl 5-bromo-2-fluoropyridine-3-carboxylate

• ChemBase ID: 50750
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1(c(ncc(c1)Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1F
• InChI: InChI=1S/C7H5BrFNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
• InChIKey: QWPLSFRRQYGYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-fluoropyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-fluoronicotinate

Database IDs

• CAS Number: 931105-37-2
• MDL Number: MFCD11617316
• PubChem SID: 162055513
• PubChem CID: 45588056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0644355
• LogD (pH = 7.4): 2.0644355
• Log P: 2.0644355
• Molar Refractivity: 44.7803 cm^3
• Polarizability: 16.732723 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 62 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%