methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

• ChemBase ID: 99206
• Molecular Formular: C7H4Cl2FNO2
• Molecular Mass: 224.0165632
• Monoisotopic Mass: 222.96031195
• SMILES: n1c(c(cc(c1Cl)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C7H4Cl2FNO2/c1-13-7(12)3-2-4(10)6(9)11-5(3)8/h2H,1H3
• InChIKey: WADLLLSMEPLCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• Synonyms: Methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate; 2,6-Dichloro-3-fluoro-5-(methoxycarbonyl)pyridine; Methyl 2,6-dichloro-5-fluoronicotinate 97%; methyl 2,6-dichloro-5-fluoronicotinate

Database IDs

• CAS Number: 189281-66-1
• MDL Number: MFCD02180634
• PubChem SID: 162085496
• PubChem CID: 2775354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.550196
• LogD (pH = 7.4): 2.550196
• Log P: 2.550196
• Molar Refractivity: 47.875 cm^3
• Polarizability: 17.76543 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/0.1mm

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 90%