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117375-27-6 | 4H-1-Benzopyran-4-one, 8-bromo-7-hydroxy-3-(4-methoxyphenyl)-
CAS No: 117375-27-6 Catalog No: AG000E64 MDL No:
Product Description
Catalog Number:
AG000E64
Chemical Name:
4H-1-Benzopyran-4-one, 8-bromo-7-hydroxy-3-(4-methoxyphenyl)-
CAS Number:
117375-27-6
Molecular Formula:
C16H11BrO4
Molecular Weight:
347.1601
IUPAC Name:
8-bromo-7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
InChI:
InChI=1S/C16H11BrO4/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(15(12)19)6-7-13(18)14(16)17/h2-8,18H,1H3
InChI Key:
ZZMDYPJBNXQVIN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2Br)O
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.984g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.164g/mol
Monoisotopic Mass:
345.984g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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