2-(3-methoxypropoxy)-4-methylbenzonitrile

• ChemBase ID: 237286
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N#Cc1c(cc(cc1)C)OCCCOC
• Canonical SMILES: COCCCOc1cc(C)ccc1C#N
• InChI: InChI=1S/C12H15NO2/c1-10-4-5-11(9-13)12(8-10)15-7-3-6-14-2/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: DLMATKYJBLIQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropoxy)-4-methylbenzonitrile
• IUPAC Traditional name: 2-(3-methoxypropoxy)-4-methylbenzonitrile
• Synonyms: 2-(3-methoxypropoxy)-4-methylbenzonitrile

Database IDs

• MDL Number: MFCD16705057
• PubChem SID: 164293196
• PubChem CID: 57790789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1980762
• LogD (pH = 7.4): 2.1980762
• Log P: 2.1980762
• Molar Refractivity: 59.1929 cm^3
• Polarizability: 22.656937 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%