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119650-41-8 | 1,4-Naphthalenedione, 2-bromo-5-(phenylmethoxy)-
CAS No: 119650-41-8 Catalog No: AG000PES MDL No:
Product Description
Catalog Number:
AG000PES
Chemical Name:
1,4-Naphthalenedione, 2-bromo-5-(phenylmethoxy)-
CAS Number:
119650-41-8
Molecular Formula:
C17H11BrO3
Molecular Weight:
343.1714
IUPAC Name:
2-bromo-5-phenylmethoxynaphthalene-1,4-dione
InChI:
InChI=1S/C17H11BrO3/c18-13-9-14(19)16-12(17(13)20)7-4-8-15(16)21-10-11-5-2-1-3-6-11/h1-9H,10H2
InChI Key:
VCSCMBXTPPWVJY-UHFFFAOYSA-N
SMILES:
BrC1=CC(=O)c2c(C1=O)cccc2OCc1ccccc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.989g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
343.176g/mol
Monoisotopic Mass:
341.989g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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