Free Chemical Databases
-
[Synonyms]
NSC404636
85263-02-1
[Structure]
[ Properties Computed from Structure]
Molecular Weight 247.11778 [g/mol] Molecular Formula C11H12Cl2O2 XLogP 4 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 5 Exact Mass 246.021435 MonoIsotopic Mass 246.021435 Topological Polar Surface Area 26.3 Heavy Atom Count 15 Formal Charge 0 Complexity 209 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (3,4-dichlorophenyl)methyl butanoate
Canonical SMILES: CCCC(=O)OCC1=CC(=C(C=C1)Cl)Cl
InChI: InChI=1/C11H12Cl2O2/c1-2-3-11(14)15-7-8-4-5-9(12)10(13)6-8/h4-6H,2-3,
7H2,1H3
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