3-methoxy-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 235235
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N#Cc1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(C#N)ccc1OC(C)C
• InChI: InChI=1S/C11H13NO2/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-6,8H,1-3H3
• InChIKey: CMXCYYYLNXSFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-isopropoxy-3-methoxybenzonitrile
• Synonyms: 4-isopropoxy-3-methoxybenzonitrile

Database IDs

• MDL Number: MFCD02256140
• PubChem SID: 164291145
• PubChem CID: 2125297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2873824
• LogD (pH = 7.4): 2.2873824
• Log P: 2.2873824
• Molar Refractivity: 53.8734 cm^3
• Polarizability: 20.875443 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%