2-[(4-methoxyphenyl)methyl]propanedinitrile

• ChemBase ID: 41851
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(Cc1ccc(cc1)OC)(C#N)C#N
• Canonical SMILES: COc1ccc(cc1)CC(C#N)C#N
• InChI: InChI=1S/C11H10N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2,1H3
• InChIKey: COBXCBXJIZCGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]propanedinitrile
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]propanedinitrile
• Synonyms: 2-(4-Methoxybenzyl)malononitrile

Database IDs

• CAS Number: 5553-92-4
• MDL Number: MFCD00231623
• PubChem SID: 162046614
• PubChem CID: 2764141

CALCULATED PROPERTIES

• Acid pKa: 9.053418
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7483488
• LogD (pH = 7.4): 1.7390926
• Log P: 1.7484682
• Molar Refractivity: 52.6801 cm^3
• Polarizability: 19.893515 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 91 °C; 88-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%