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88498-89-9 | 9H-Xanthene-2-acetaldehyde, 4-bromo-3-hydroxy-9-oxo-
CAS No: 88498-89-9 Catalog No: AG008ABZ MDL No:
Product Description
Catalog Number:
AG008ABZ
Chemical Name:
9H-Xanthene-2-acetaldehyde, 4-bromo-3-hydroxy-9-oxo-
CAS Number:
88498-89-9
Molecular Formula:
C15H9BrO4
Molecular Weight:
333.1336
IUPAC Name:
2-(4-bromo-3-hydroxy-9-oxoxanthen-2-yl)acetaldehyde
InChI:
InChI=1S/C15H9BrO4/c16-12-13(18)8(5-6-17)7-10-14(19)9-3-1-2-4-11(9)20-15(10)12/h1-4,6-7,18H,5H2
InChI Key:
DBHNLHBDIWRSOQ-UHFFFAOYSA-N
SMILES:
O=CCc1cc2c(c(c1O)Br)oc1c(c2=O)cccc1
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.968g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.137g/mol
Monoisotopic Mass:
331.968g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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