3-chloro-5-methoxy-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 237575
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c1(c(cc(C#N)cc1OC)Cl)OC(C)C
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)OC)OC(C)C
• InChI: InChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
• InChIKey: WMMYRTPTGMOELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 3-chloro-4-isopropoxy-5-methoxybenzonitrile
• Synonyms: 3-chloro-4-isopropoxy-5-methoxybenzonitrile

Database IDs

• MDL Number: MFCD02256387
• PubChem SID: 164293485
• PubChem CID: 3415762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.891427
• LogD (pH = 7.4): 2.891427
• Log P: 2.891427
• Molar Refractivity: 58.6782 cm^3
• Polarizability: 22.791595 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%