Free Chemical Databases
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[Synonyms]
NSC55406
Dichloroacetic acid, 3-methylphenyl ester
[Structure]
[ Properties Computed from Structure]
Molecular Weight 219.06462 [g/mol] Molecular Formula C9H8Cl2O2 XLogP 2.9 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 3 Exact Mass 217.990135 MonoIsotopic Mass 217.990135 Topological Polar Surface Area 26.3 Heavy Atom Count 13 Formal Charge 0 Complexity 183 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-methylphenyl) 2,2-dichloroacetate
Canonical SMILES: CC1=CC(=CC=C1)OC(=O)C(Cl)Cl
InChI: InChI=1/C9H8Cl2O2/c1-6-3-2-4-7(5-6)13-9(12)8(10)11/h2-5,8H,1H3
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