4-(ethoxymethyl)benzonitrile

• ChemBase ID: 255410
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#Cc1ccc(cc1)COCC
• Canonical SMILES: CCOCc1ccc(cc1)C#N
• InChI: InChI=1S/C10H11NO/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6H,2,8H2,1H3
• InChIKey: QMZCNWHTYYXMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxymethyl)benzonitrile
• IUPAC Traditional name: 4-(ethoxymethyl)benzonitrile
• Synonyms: 4-(ethoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD09937541
• PubChem SID: 164311320
• PubChem CID: 24698684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0619266
• LogD (pH = 7.4): 2.0619266
• Log P: 2.0619266
• Molar Refractivity: 48.0953 cm^3
• Polarizability: 18.371315 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%