4-methoxy-3-methylbenzonitrile

• ChemBase ID: 267888
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#Cc1cc(c(cc1)OC)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C9H9NO/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5H,1-2H3
• InChIKey: NMVJHSDSGDKQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbenzonitrile
• IUPAC Traditional name: 4-methoxy-3-methylbenzonitrile
• Synonyms: 4-methoxy-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD12797513
• PubChem SID: 164323798
• PubChem CID: 13621613

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: 16.439463 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%