methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 70169
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: c1(c(cc(cn1)Br)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H5BrF3NO2/c1-15-7(14)6-5(8(10,11)12)2-4(9)3-13-6/h2-3H,1H3
• InChIKey: YRYMNZJJAFOWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-3-(trifluoromethyl)-2-pyridinecarboxylate; Methyl 5-broMo-3-(trifluoroMethyl)picolinate

Database IDs

• CAS Number: 1214328-84-3
• MDL Number: MFCD14698001
• PubChem SID: 162035893
• PubChem CID: 46311090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5915012
• LogD (pH = 7.4): 2.5915017
• Log P: 2.5915017
• Molar Refractivity: 49.1509 cm^3
• Polarizability: 18.474731 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%