2-(4-methoxy-2,5-dimethylphenyl)acetonitrile

• ChemBase ID: 8443
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(c(cc(c(c1)C)CC#N)C)OC
• Canonical SMILES: N#CCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C11H13NO/c1-8-7-11(13-3)9(2)6-10(8)4-5-12/h6-7H,4H2,1-3H3
• InChIKey: XPKNQRIEXCGMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2,5-dimethylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-2,5-dimethylphenyl)acetonitrile
• Synonyms: 2,5-Dimethyl-4-methoxyphenylacetonitrile

Database IDs

• CAS Number: 105909-12-4
• MDL Number: MFCD00060299
• PubChem SID: 160971750
• PubChem CID: 594895

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.520273
• 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: 19.89679 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%