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191531-12-1 | PROPANEDINITRILE, 2-[2-(ACETYLOXY)-2-BROMOETHYL]-
CAS No: 191531-12-1 Catalog No: AG002FAU MDL No:
Product Description
Catalog Number:
AG002FAU
Chemical Name:
PROPANEDINITRILE, 2-[2-(ACETYLOXY)-2-BROMOETHYL]-
CAS Number:
191531-12-1
Molecular Formula:
C7H7BrN2O2
Molecular Weight:
231.0467
IUPAC Name:
(1-bromo-3,3-dicyanopropyl) acetate
InChI:
InChI=1S/C7H7BrN2O2/c1-5(11)12-7(8)2-6(3-9)4-10/h6-7H,2H2,1H3
InChI Key:
CJQOXCMGAMMFMA-UHFFFAOYSA-N
SMILES:
BrC(OC(=O)C)CC(C#N)C#N
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.969g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.049g/mol
Monoisotopic Mass:
229.969g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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