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88498-90-2 | 9H-Xanthen-9-one, 3-(acetyloxy)-4-bromo-2-(2-propenyl)-
CAS No: 88498-90-2 Catalog No: AG0049GN MDL No:
Product Description
Catalog Number:
AG0049GN
Chemical Name:
9H-Xanthen-9-one, 3-(acetyloxy)-4-bromo-2-(2-propenyl)-
CAS Number:
88498-90-2
Molecular Formula:
C18H13BrO4
Molecular Weight:
373.1974
IUPAC Name:
(4-bromo-9-oxo-2-prop-2-enylxanthen-3-yl) acetate
InChI:
InChI=1S/C18H13BrO4/c1-3-6-11-9-13-16(21)12-7-4-5-8-14(12)23-18(13)15(19)17(11)22-10(2)20/h3-5,7-9H,1,6H2,2H3
InChI Key:
ASGOSDRCYPIFIS-UHFFFAOYSA-N
SMILES:
C=CCc1cc2c(c(c1OC(=O)C)Br)oc1c(c2=O)cccc1
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
373.202g/mol
Monoisotopic Mass:
372g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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