2-(cyclopentyloxy)-4-methylbenzonitrile

• ChemBase ID: 237290
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(c(C#N)ccc(c1)C)OC1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1OC1CCCC1)C
• InChI: InChI=1S/C13H15NO/c1-10-6-7-11(9-14)13(8-10)15-12-4-2-3-5-12/h6-8,12H,2-5H2,1H3
• InChIKey: DNSCQTJIPQIHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)-4-methylbenzonitrile
• IUPAC Traditional name: 2-(cyclopentyloxy)-4-methylbenzonitrile
• Synonyms: 2-(cyclopentyloxy)-4-methylbenzonitrile

Database IDs

• MDL Number: MFCD16705037
• PubChem SID: 164293200
• PubChem CID: 55209319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.539794
• LogD (pH = 7.4): 3.539794
• Log P: 3.539794
• Molar Refractivity: 59.6972 cm^3
• Polarizability: 23.083742 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.79

Product Information

• Purity: 95%