methyl 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 43151
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: c1(c(nc(C(F)(F)F)cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3
• InChIKey: PEEBGPINNABOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 2-bromo-6-(trifluoromethyl)nicotinate; Methyl 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylate; 2-Bromo-3-(methoxycarbonyl)-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 144740-56-7
• MDL Number: MFCD12025861
• PubChem SID: 162047914
• PubChem CID: 15217845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9970238
• LogD (pH = 7.4): 2.9970238
• Log P: 2.9970238
• Molar Refractivity: 49.9931 cm^3
• Polarizability: 18.517923 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%