3-methoxy-5-methylbenzonitrile

• ChemBase ID: 83560
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#Cc1cc(cc(c1)C)OC
• Canonical SMILES: COc1cc(C#N)cc(c1)C
• InChI: InChI=1S/C9H9NO/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,1-2H3
• InChIKey: NLFCGYDEYLLNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methylbenzonitrile
• IUPAC Traditional name: 3-methoxy-5-methylbenzonitrile
• Synonyms: 3-Methoxy-5-methylbenzonitrile 98%

Database IDs

• MDL Number: MFCD09998751
• PubChem SID: 162070677
• PubChem CID: 21949903

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: 16.439419 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant