α-Phenyloxiranepropanenitrile (mixture of diastereomers) - CAS 60788-53-6
Catalog: |
BB058204 |
Product Name: |
α-Phenyloxiranepropanenitrile (mixture of diastereomers) |
CAS: |
60788-53-6 |
Synonyms: |
3-(oxiran-2-yl)-2-phenylpropanenitrile; alpha-Phenyloxiranepropanenitrile (mixture of diastereomers); 3-(Oxiran-2-yl)-2-phenylpropanenitrile (non-preferred name) |
IUPAC Name: | 3-(oxiran-2-yl)-2-phenylpropanenitrile |
Description: | α-Phenyloxiranepropanenitrile is used in the preparation of CC-1065 and its analogs. |
Molecular Weight: | 173.21 |
Molecular Formula: | C11H11NO |
Canonical SMILES: | C1C(O1)CC(C#N)C2=CC=CC=C2 |
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 |
InChI Key: | VQSRPYDEVXQYKT-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Slightly) |
Appearance: | Clear Colorless Oil |
Storage: | Refrigerator |
References: | Bryson, T.A., et al. Synlett, 9, 723 (1992),. |
Complexity: | 211 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.084063974 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.084063974 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 36.3Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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