3-(4-methoxyphenyl)propanenitrile

• ChemBase ID: 9416
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(#N)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC#N
• InChI: InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
• InChIKey: ORAXBZFDDWPRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propanenitrile
• IUPAC Traditional name: 3-(4-methoxyphenyl)propanenitrile
• Synonyms: 3-(4-Methoxyphenyl)propionitrile

Database IDs

• CAS Number: 22442-48-4
• MDL Number: MFCD00016404
• PubChem SID: 160972723
• PubChem CID: 519953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9558403
• LogD (pH = 7.4): 1.9558403
• Log P: 1.9558403
• Molar Refractivity: 47.4091 cm^3
• Polarizability: 18.210552 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/1mm
• Density: 1.05

Safety Information

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

Product Information

• Purity: 99%