4-(2-methylpropoxy)benzene-1,3-dicarbonitrile

• ChemBase ID: 288182
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: N#Cc1ccc(OCC(C)C)c(C#N)c1
• Canonical SMILES: N#Cc1cc(C#N)ccc1OCC(C)C
• InChI: InChI=1S/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3
• InChIKey: CTQZRQNRVCZKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)benzene-1,3-dicarbonitrile
• IUPAC Traditional name: 4-(2-methylpropoxy)benzene-1,3-dicarbonitrile
• Synonyms: 4-Isobutoxyisophthalonitrile

Database IDs

• CAS Number: 161718-81-6
• PubChem SID: 180673713
• PubChem CID: 11117065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7720702
• LogD (pH = 7.4): 2.7720702
• Log P: 2.7720702
• Molar Refractivity: 57.7086 cm^3
• Polarizability: 22.029984 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%