3-methoxy-4-propoxybenzonitrile

• ChemBase ID: 235797
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N#Cc1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)C#N
• InChI: InChI=1S/C11H13NO2/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7H,3,6H2,1-2H3
• InChIKey: VRNBLRQKNKJNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-propoxybenzonitrile
• IUPAC Traditional name: 3-methoxy-4-propoxybenzonitrile
• Synonyms: 3-methoxy-4-propoxybenzonitrile

Database IDs

• CAS Number: 60758-85-2
• MDL Number: MFCD02256111
• PubChem SID: 164291707
• PubChem CID: 2080953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3933299
• LogD (pH = 7.4): 2.3933299
• Log P: 2.3933299
• Molar Refractivity: 53.9786 cm^3
• Polarizability: 20.87558 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%