2-[(2-chlorophenyl)methoxy]-6-methoxybenzonitrile

• ChemBase ID: 83247
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: N#Cc1c(cccc1OCc1ccccc1Cl)OC
• Canonical SMILES: N#Cc1c(cccc1OC)OCc1ccccc1Cl
• InChI: InChI=1S/C15H12ClNO2/c1-18-14-7-4-8-15(12(14)9-17)19-10-11-5-2-3-6-13(11)16/h2-8H,10H2,1H3
• InChIKey: GCIORKDTAMLZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methoxy]-6-methoxybenzonitrile
• IUPAC Traditional name: 2-[(2-chlorophenyl)methoxy]-6-methoxybenzonitrile
• Synonyms: 2-[(2-chlorobenzyl)oxy]-6-methoxybenzonitrile

Database IDs

• CAS Number: 175204-02-1
• MDL Number: MFCD00068215
• PubChem SID: 162070366
• PubChem CID: 2779931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8425174
• LogD (pH = 7.4): 3.8425174
• Log P: 3.8425174
• Molar Refractivity: 74.1234 cm^3
• Polarizability: 28.656364 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true