3-chloro-4-ethoxy-5-methoxybenzonitrile

• ChemBase ID: 234811
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(c(cc(C#N)cc1OC)Cl)OCC
• Canonical SMILES: CCOc1c(Cl)cc(cc1OC)C#N
• InChI: InChI=1S/C10H10ClNO2/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-5H,3H2,1-2H3
• InChIKey: ZZHNEMWUMPVWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxy-5-methoxybenzonitrile
• IUPAC Traditional name: 3-chloro-4-ethoxy-5-methoxybenzonitrile
• Synonyms: 3-chloro-4-ethoxy-5-methoxybenzonitrile

Database IDs

• MDL Number: MFCD02256345
• PubChem SID: 164290721
• PubChem CID: 2120280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.474852
• LogD (pH = 7.4): 2.474852
• Log P: 2.474852
• Molar Refractivity: 54.2594 cm^3
• Polarizability: 20.959051 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%