2-(4-methoxy-2,3-dimethylphenyl)acetonitrile

• ChemBase ID: 8442
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1c(c(c(c(c1)CC#N)C)C)OC
• Canonical SMILES: N#CCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C11H13NO/c1-8-9(2)11(13-3)5-4-10(8)6-7-12/h4-5H,6H2,1-3H3
• InChIKey: VJYKILPDSJBHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2,3-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-2,3-dimethylphenyl)acetonitrile
• Synonyms: 2,3-Dimethyl-4-methoxyphenylacetonitrile

Database IDs

• CAS Number: 206559-60-6
• MDL Number: MFCD00060296
• PubChem SID: 160971749
• PubChem CID: 594894

CALCULATED PROPERTIES

• Acid pKa: 14.53115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5381145
• LogD (pH = 7.4): 2.5381145
• Log P: 2.5381145
• Molar Refractivity: 52.8905 cm^3
• Polarizability: 19.89703 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%