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114521-72-1 | 1,4-Naphthalenedione, 2-(2-chloroethyl)-3-hydroxy-
CAS No: 114521-72-1 Catalog No: AG000EM5 MDL No:
Product Description
Catalog Number:
AG000EM5
Chemical Name:
1,4-Naphthalenedione, 2-(2-chloroethyl)-3-hydroxy-
CAS Number:
114521-72-1
Molecular Formula:
C12H9ClO3
Molecular Weight:
236.6511
IUPAC Name:
3-(2-chloroethyl)-4-hydroxynaphthalene-1,2-dione
InChI:
InChI=1S/C12H9ClO3/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,14H,5-6H2
InChI Key:
JQEHILFEOGITOC-UHFFFAOYSA-N
SMILES:
ClCCC1=C(O)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.024g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.651g/mol
Monoisotopic Mass:
236.024g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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