3-(3-methylphenoxy)propanenitrile

• ChemBase ID: 250983
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CCCOc1cc(ccc1)C
• Canonical SMILES: N#CCCOc1cccc(c1)C
• InChI: InChI=1S/C10H11NO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,7H2,1H3
• InChIKey: NPGQPPJEJMSLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)propanenitrile
• IUPAC Traditional name: 3-(3-methylphenoxy)propanenitrile
• Synonyms: 3-(3-methylphenoxy)propanenitrile

Database IDs

• MDL Number: MFCD03147270
• PubChem SID: 164306893
• PubChem CID: 13182729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1019409
• LogD (pH = 7.4): 2.1019409
• Log P: 2.1019409
• Molar Refractivity: 47.3257 cm^3
• Polarizability: 18.135197 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%