2-(2-methylphenoxy)acetonitrile

• ChemBase ID: 69926
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)COc1c(cccc1)C
• Canonical SMILES: N#CCOc1ccccc1C
• InChI: InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5H,7H2,1H3
• InChIKey: PLUADOZOKWWDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-methylphenoxy)acetonitrile
• Synonyms: 2-(2-methylphenoxy)acetonitrile; o-Tolyloxyacetonitrile

Database IDs

• CAS Number: 50635-21-7
• MDL Number: MFCD00184705
• PubChem SID: 162035651
• PubChem CID: 4606836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8649281
• LogD (pH = 7.4): 1.8649281
• Log P: 1.8649281
• Molar Refractivity: 42.6263 cm^3
• Polarizability: 16.292297 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%