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126641-88-1 | Benzenebutanenitrile, α-(acetyloxy)-, (αR)-
CAS No: 126641-88-1 Catalog No: AG000T2I MDL No:MFCD00191700
Product Description
Catalog Number:
AG000T2I
Chemical Name:
Benzenebutanenitrile, α-(acetyloxy)-, (αR)-
CAS Number:
126641-88-1
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
MDL Number:
MFCD00191700
IUPAC Name:
[(1R)-1-cyano-3-phenylpropyl] acetate
InChI:
InChI=1S/C12H13NO2/c1-10(14)15-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12H,7-8H2,1H3/t12-/m1/s1
InChI Key:
KPAMJASXSZFFLW-GFCCVEGCSA-N
SMILES:
N#C[C@H](OC(=O)C)CCc1ccccc1
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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