ethyl 3,5-dichloro-4-cyanopyridine-2-carboxylate

• ChemBase ID: 54865
• Molecular Formular: C9H6Cl2N2O2
• Molecular Mass: 245.06214
• Monoisotopic Mass: 243.9806328
• SMILES: c1(c(c(C#N)c(cn1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(c(c1Cl)C#N)Cl
• InChI: InChI=1S/C9H6Cl2N2O2/c1-2-15-9(14)8-7(11)5(3-12)6(10)4-13-8/h4H,2H2,1H3
• InChIKey: QCDKAYLLFNQOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dichloro-4-cyanopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,5-dichloro-4-cyanopyridine-2-carboxylate
• Synonyms: Ethyl 3,5-dichloro-4-cyanopyridine-2-carboxylate

Database IDs

• MDL Number: MFCD18904316
• PubChem SID: 162059628
• PubChem CID: 56773408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.365894
• LogD (pH = 7.4): 2.365894
• Log P: 2.365894
• Molar Refractivity: 55.6342 cm^3
• Polarizability: 21.532911 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%