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89510-30-5 | 1,2-Naphthalenediol, 3-bromo-4-(2-butenyl)-, diacetate
CAS No: 89510-30-5 Catalog No: AG004136 MDL No:
Product Description
Catalog Number:
AG004136
Chemical Name:
1,2-Naphthalenediol, 3-bromo-4-(2-butenyl)-, diacetate
CAS Number:
89510-30-5
Molecular Formula:
C18H21BrO6
Molecular Weight:
413.2597
IUPAC Name:
acetic acid;3-bromo-4-but-2-enylnaphthalene-1,2-diol
InChI:
InChI=1S/C14H13BrO2.2C2H4O2/c1-2-3-6-10-9-7-4-5-8-11(9)13(16)14(17)12(10)15;2*1-2(3)4/h2-5,7-8,16-17H,6H2,1H3;2*1H3,(H,3,4)
InChI Key:
VAHYCJXUKJGMLM-UHFFFAOYSA-N
SMILES:
CC(=O)O.CC(=O)O.CC=CCc1c(Br)c(O)c(c2c1cccc2)O
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.052g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
413.264g/mol
Monoisotopic Mass:
412.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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