3-(oxiran-2-yl)-2-phenylpropanenitrile

• ChemBase ID: 176608
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1cccc(c1)C(CC1CO1)C#N
• Canonical SMILES: N#CC(c1ccccc1)CC1OC1
• InChI: InChI=1S/C11H11NO/c12-7-10(6-11-8-13-11)9-4-2-1-3-5-9/h1-5,10-11H,6,8H2
• InChIKey: VQSRPYDEVXQYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxiran-2-yl)-2-phenylpropanenitrile
• IUPAC Traditional name: 3-(oxiran-2-yl)-2-phenylpropanenitrile
• Synonyms: α-Phenyloxiranepropanenitrile

Database IDs

• CAS Number: 60788-53-6
• PubChem SID: 164232518
• PubChem CID: 15920958

CALCULATED PROPERTIES

• Acid pKa: 13.137208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7511879
• LogD (pH = 7.4): 1.7511871
• Log P: 1.7511879
• Molar Refractivity: 49.9015 cm^3
• Polarizability: 19.336885 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P335835

α-Phenyloxiranepropanenitrile is used in the preparation of CC-1065 and its analogs.

REFERENCES

• Bryson, T.A., et al.: Synlett, 9, 723 (1992)