2-(3-methoxy-4-methylphenyl)acetonitrile

• ChemBase ID: 6716
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(ccc(cc1OC)CC#N)C
• Canonical SMILES: N#CCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C10H11NO/c1-8-3-4-9(5-6-11)7-10(8)12-2/h3-4,7H,5H2,1-2H3
• InChIKey: KRGXHARSWLJCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-4-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-methoxy-4-methylphenyl)acetonitrile
• Synonyms: 3-Methoxy-4-methylphenylacetonitrile; (3-methoxy-4-methylphenyl)acetonitrile

Database IDs

• CAS Number: 64829-31-8
• MDL Number: MFCD00060309
• PubChem SID: 160970023
• PubChem CID: 288219

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.158973
• 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: 18.131393 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Boiling Point: 176°C/25mm
• Density: 1.07
• Hydrophobicity(logP): 1.982

Safety Information

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

Product Information

• Purity: 95%; 98%; 99%