2-(4-methoxy-2-methylphenyl)acetonitrile

• ChemBase ID: 10632
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1c(cc(c(c1)CC#N)C)OC
• Canonical SMILES: N#CCc1ccc(cc1C)OC
• InChI: InChI=1S/C10H11NO/c1-8-7-10(12-2)4-3-9(8)5-6-11/h3-4,7H,5H2,1-2H3
• InChIKey: IXOPCMZOHYZDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-2-methylphenyl)acetonitrile
• Synonyms: 4-Methoxy-2-methylphenylacetonitrile

Database IDs

• CAS Number: 262298-02-2
• MDL Number: MFCD02178388
• PubChem SID: 160973939
• PubChem CID: 3801024

CALCULATED PROPERTIES

• Acid pKa: 14.3039465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.024693
• LogD (pH = 7.4): 2.024693
• Log P: 2.024693
• Molar Refractivity: 47.8493 cm^3
• Polarizability: 18.130775 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%