methyl 3,6-difluoropyridine-2-carboxylate

• ChemBase ID: 54401
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(c(ccc(n1)F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(F)ccc1F
• InChI: InChI=1S/C7H5F2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3
• InChIKey: ZFVANDMZFUYMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-difluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3,6-difluoropyridine-2-carboxylate
• Synonyms: Methyl 3,6-difluoropicolinate

Database IDs

• CAS Number: 1214336-10-3
• MDL Number: MFCD14698041
• PubChem SID: 162059164
• PubChem CID: 46311139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6242353
• LogD (pH = 7.4): 1.6242353
• Log P: 1.6242353
• Molar Refractivity: 37.0019 cm^3
• Polarizability: 13.504151 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%