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146721-06-4 | 1-Pentanone, 1-(1,3-benzodioxol-5-yl)-2-bromo-
CAS No: 146721-06-4 Catalog No: AG001EA2 MDL No:
Product Description
Catalog Number:
AG001EA2
Chemical Name:
1-Pentanone, 1-(1,3-benzodioxol-5-yl)-2-bromo-
CAS Number:
146721-06-4
Molecular Formula:
C12H13BrO3
Molecular Weight:
285.1338
IUPAC Name:
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
InChI:
InChI=1S/C12H13BrO3/c1-2-3-9(13)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9H,2-3,7H2,1H3
InChI Key:
FQBSUOHBUXPEHI-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)c1ccc2c(c1)OCO2)Br
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.005g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.137g/mol
Monoisotopic Mass:
284.005g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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