4-chloro-2,5-dimethoxybenzonitrile

• ChemBase ID: 101575
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(c(cc(c(c1)OC)Cl)OC)C#N
• Canonical SMILES: N#Cc1cc(OC)c(cc1OC)Cl
• InChI: InChI=1S/C9H8ClNO2/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-4H,1-2H3
• InChIKey: ZUWPOBVDQKRCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethoxybenzonitrile
• IUPAC Traditional name: 4-chloro-2,5-dimethoxybenzonitrile
• Synonyms: 4-chloro-2,5-dimethoxybenzonitrile

Database IDs

• CAS Number: 58543-89-8
• MDL Number: MFCD00045602
• PubChem SID: 162087590
• PubChem CID: 730990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1180441
• LogD (pH = 7.4): 2.1180441
• Log P: 2.1180441
• Molar Refractivity: 49.5108 cm^3
• Polarizability: 19.127668 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%