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

• ChemBase ID: 6695
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(ccc(cc1C)CC#N)OC
• Canonical SMILES: N#CCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C10H11NO/c1-8-7-9(5-6-11)3-4-10(8)12-2/h3-4,7H,5H2,1-2H3
• InChIKey: QOMACJMHUFTRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75391-57-0
• MDL Number: MFCD00040891
• PubChem SID: 160970002
• PubChem CID: 144729

CALCULATED PROPERTIES

• Acid pKa: 14.468856
• 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: 18.1314 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C/2mm
• Density: 1.06

Safety Information

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

Product Information

• Purity: 98%