3-[4-(chloromethyl)-2-methoxyphenoxymethyl]benzonitrile

• ChemBase ID: 276065
• Molecular Formular: C16H14ClNO2
• Molecular Mass: 287.74086
• Monoisotopic Mass: 287.07130637
• SMILES: N#Cc1cc(COc2c(cc(cc2)CCl)OC)ccc1
• Canonical SMILES: ClCc1ccc(c(c1)OC)OCc1cccc(c1)C#N
• InChI: InChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)5-6-15(16)20-11-14-4-2-3-13(7-14)10-18/h2-8H,9,11H2,1H3
• InChIKey: PCSUAWCTMRHOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chloromethyl)-2-methoxyphenoxymethyl]benzonitrile
• IUPAC Traditional name: 3-[4-(chloromethyl)-2-methoxyphenoxymethyl]benzonitrile
• Synonyms: 3-[4-(chloromethyl)-2-methoxyphenoxymethyl]benzonitrile

Database IDs

• MDL Number: MFCD13364194
• PubChem SID: 164331975
• PubChem CID: 29040640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8257146
• LogD (pH = 7.4): 3.8257146
• Log P: 3.8257146
• Molar Refractivity: 79.1855 cm^3
• Polarizability: 30.437937 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.563

Product Information

• Purity: 95%