4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 257706
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C#N)C
• InChI: InChI=1S/C10H11NO/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
• InChIKey: OJZKKEGJFOAAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-isopropoxybenzonitrile
• Synonyms: 4-isopropoxybenzonitrile

Database IDs

• CAS Number: 91949-95-0
• MDL Number: MFCD09929011
• PubChem SID: 164313616
• PubChem CID: 11008227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4450538
• LogD (pH = 7.4): 2.4450538
• Log P: 2.4450538
• Molar Refractivity: 47.4102 cm^3
• Polarizability: 18.36018 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%