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89003-96-3 | Benzoic acid, 4-bromo-3-(3-oxo-3-phenyl-1-propenyl)-, methyl ester
CAS No: 89003-96-3 Catalog No: AG0044WH MDL No:
Product Description
Catalog Number:
AG0044WH
Chemical Name:
Benzoic acid, 4-bromo-3-(3-oxo-3-phenyl-1-propenyl)-, methyl ester
CAS Number:
89003-96-3
Molecular Formula:
C17H13BrO3
Molecular Weight:
345.1873
IUPAC Name:
methyl 4-bromo-3-(3-oxo-3-phenylprop-1-enyl)benzoate
InChI:
InChI=1S/C17H13BrO3/c1-21-17(20)14-7-9-15(18)13(11-14)8-10-16(19)12-5-3-2-4-6-12/h2-11H,1H3
InChI Key:
DTJHPMBCHZWNFK-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C=CC(=O)c1ccccc1)Br
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.005g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.192g/mol
Monoisotopic Mass:
344.005g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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