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100713-31-3 | Butanoic acid, 2-methyl-, 2-(4-bromophenyl)-2-oxoethyl ester
CAS No: 100713-31-3 Catalog No: AG0002PP MDL No:
Product Description
Catalog Number:
AG0002PP
Chemical Name:
Butanoic acid, 2-methyl-, 2-(4-bromophenyl)-2-oxoethyl ester
CAS Number:
100713-31-3
Molecular Formula:
C13H15BrO3
Molecular Weight:
299.1604
IUPAC Name:
[2-(4-bromophenyl)-2-oxoethyl] 2-methylbutanoate
InChI:
InChI=1S/C13H15BrO3/c1-3-9(2)13(16)17-8-12(15)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChI Key:
DWEPOSPZDCKWMK-UHFFFAOYSA-N
SMILES:
CCC(C(=O)OCC(=O)c1ccc(cc1)Br)C
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.164g/mol
Monoisotopic Mass:
298.02g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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