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827324-20-9 | Benzoic acid, 4-bromo-2-(2-oxobutyl)-, methyl ester
CAS No: 827324-20-9 Catalog No: AG004ZVW MDL No:
Product Description
Catalog Number:
AG004ZVW
Chemical Name:
Benzoic acid, 4-bromo-2-(2-oxobutyl)-, methyl ester
CAS Number:
827324-20-9
Molecular Formula:
C12H13BrO3
Molecular Weight:
285.1338
IUPAC Name:
methyl 4-bromo-2-(2-oxobutyl)benzoate
InChI:
InChI=1S/C12H13BrO3/c1-3-10(14)7-8-6-9(13)4-5-11(8)12(15)16-2/h4-6H,3,7H2,1-2H3
InChI Key:
DIJKWZGCARBQLE-UHFFFAOYSA-N
SMILES:
CCC(=O)Cc1cc(Br)ccc1C(=O)OC
Properties
Complexity:
265
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:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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