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)

Technical Data

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:	36.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7