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114521-71-0 | 1,4-Naphthalenedione, 2-(2-chloroethyl)-3-methyl-
CAS No: 114521-71-0 Catalog No: AG000EM6 MDL No:
Product Description
Catalog Number:
AG000EM6
Chemical Name:
1,4-Naphthalenedione, 2-(2-chloroethyl)-3-methyl-
CAS Number:
114521-71-0
Molecular Formula:
C13H11ClO2
Molecular Weight:
234.6782
IUPAC Name:
2-(2-chloroethyl)-3-methylnaphthalene-1,4-dione
InChI:
InChI=1S/C13H11ClO2/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5H,6-7H2,1H3
InChI Key:
JIBRUOUEIIXOCR-UHFFFAOYSA-N
SMILES:
ClCCC1=C(C)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.045g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.679g/mol
Monoisotopic Mass:
234.045g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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