4-(2-chloroethoxy)-3-methoxybenzonitrile

• ChemBase ID: 277302
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: N#Cc1cc(c(cc1)OCCCl)OC
• Canonical SMILES: ClCCOc1ccc(cc1OC)C#N
• InChI: InChI=1S/C10H10ClNO2/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11/h2-3,6H,4-5H2,1H3
• InChIKey: IGNCKOFXAYAKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethoxy)-3-methoxybenzonitrile
• IUPAC Traditional name: 4-(2-chloroethoxy)-3-methoxybenzonitrile
• Synonyms: 4-(2-chloroethoxy)-3-methoxybenzonitrile

Database IDs

• MDL Number: MFCD11164719
• PubChem SID: 164333212
• PubChem CID: 43135584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1784892
• LogD (pH = 7.4): 2.1784892
• Log P: 2.1784892
• Molar Refractivity: 54.0493 cm^3
• Polarizability: 20.888186 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%