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1020719-31-6 | Benzeneacetonitrile, α-(1-hydroxycyclohexyl-3,3,4,4,5,5-d6)-4-methoxy-
CAS No: 1020719-31-6 Catalog No: AG0006JN MDL No:
Product Description
Catalog Number:
AG0006JN
Chemical Name:
Benzeneacetonitrile, α-(1-hydroxycyclohexyl-3,3,4,4,5,5-d6)-4-methoxy-
CAS Number:
1020719-31-6
Molecular Formula:
C15H13D6NO2
Molecular Weight:
251.3538
IUPAC Name:
2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
InChI:
InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3/i2D2,3D2,4D2
InChI Key:
ASYJSBPNAIDUHX-PWDWWLAZSA-N
SMILES:
C1([2H])([2H])CC(O)(CC(C1([2H])[2H])([2H])[2H])C(c1ccc(cc1)OC)C#N
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.179g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
251.359g/mol
Monoisotopic Mass:
251.179g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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