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147374-04-7 | Benzenebutanoic acid, 3-bromo-γ-oxo-, ethyl ester
CAS No: 147374-04-7 Catalog No: AG001EUS MDL No:MFCD00672064
Product Description
Catalog Number:
AG001EUS
Chemical Name:
Benzenebutanoic acid, 3-bromo-γ-oxo-, ethyl ester
CAS Number:
147374-04-7
Molecular Formula:
C12H13BrO3
Molecular Weight:
285.1338
MDL Number:
MFCD00672064
IUPAC Name:
ethyl 4-(3-bromophenyl)-4-oxobutanoate
InChI:
InChI=1S/C12H13BrO3/c1-2-16-12(15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8H,2,6-7H2,1H3
InChI Key:
ZHFPTGNHPFQFGQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCC(=O)c1cccc(c1)Br
Properties
Complexity:
253
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:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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