methyl 4-(4-cyanopyridin-2-yl)benzoate

• ChemBase ID: 40699
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1cnc(cc1C#N)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nccc(c1)C#N
• InChI: InChI=1S/C14H10N2O2/c1-18-14(17)12-4-2-11(3-5-12)13-8-10(9-15)6-7-16-13/h2-8H,1H3
• InChIKey: FQMWWWCTWQEUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-cyanopyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-cyanopyridin-2-yl)benzoate
• Synonyms: Methyl 4-(4-cyano-2-pyridinyl)benzenecarboxylate

Database IDs

• CAS Number: 886361-52-0
• MDL Number: MFCD06200935
• PubChem SID: 162045462
• PubChem CID: 2763591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6482205
• LogD (pH = 7.4): 2.6482222
• Log P: 2.6482222
• Molar Refractivity: 66.4122 cm^3
• Polarizability: 26.63761 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%