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

• ChemBase ID: 54447
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1(cnc(c(c1)F)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ncc(cc1F)Br
• InChI: InChI=1S/C7H5BrFNO2/c1-12-7(11)6-5(9)2-4(8)3-10-6/h2-3H,1H3
• InChIKey: UWDDDYSSTSVUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-fluoropyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-3-fluoropicolinate; Methyl 5-bromo-3-fluoropicolinate; Methyl 5-bromo-3-fluoropicolinate; 5-Bromo-3-fluoro-2-(methoxycarbonyl)pyridine; Methyl 5-bromo-3-fluoropyridine-2-carboxylate

Database IDs

• CAS Number: 1211538-72-5
• MDL Number: MFCD14698121
• PubChem SID: 162059210
• PubChem CID: 46311215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8563552
• LogD (pH = 7.4): 1.8563552
• Log P: 1.8563552
• Molar Refractivity: 43.3936 cm^3
• Polarizability: 16.737928 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5BrFNO2

DETAILS

Sigma Aldrich - ADE000142

Other Notes
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