3-chloro-5-methoxy-4-propoxybenzonitrile

• ChemBase ID: 249878
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c1(c(cc(C#N)cc1OC)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OC)C#N
• InChI: InChI=1S/C11H12ClNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-6H,3-4H2,1-2H3
• InChIKey: RRKSJUONQCFLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-propoxybenzonitrile
• IUPAC Traditional name: 3-chloro-5-methoxy-4-propoxybenzonitrile
• Synonyms: 3-chloro-5-methoxy-4-propoxybenzonitrile

Database IDs

• MDL Number: MFCD02256351
• PubChem SID: 164305788
• PubChem CID: 2168548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9973745
• LogD (pH = 7.4): 2.9973745
• Log P: 2.9973745
• Molar Refractivity: 58.7834 cm^3
• Polarizability: 22.791653 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 33°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%