4-methoxy-2-methylbenzonitrile

• ChemBase ID: 10630
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1c(cc(c(c1)C#N)C)OC
• Canonical SMILES: COc1ccc(c(c1)C)C#N
• InChI: InChI=1S/C9H9NO/c1-7-5-9(11-2)4-3-8(7)6-10/h3-5H,1-2H3
• InChIKey: PXAQQUKODRZAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbenzonitrile
• IUPAC Traditional name: 4-methoxy-2-methylbenzonitrile
• Synonyms: 4-Methoxy-2-methylbenzonitrile

Database IDs

• CAS Number: 21883-13-6
• MDL Number: MFCD03425692
• PubChem SID: 160973937
• PubChem CID: 3801022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1850922
• LogD (pH = 7.4): 2.1850922
• Log P: 2.1850922
• Molar Refractivity: 43.284 cm^3
• Polarizability: 16.43951 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104°C/5mm
• Density: 1.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%