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Chemical ID: 5252672
Chemical ID:
5252672
Name [?]:
isobutyl 2-(2,4-dichlorophenoxy)acetate
SMILES [?]:
CC(C)COC(=O)COc1ccc(cc1Cl)Cl
InChi [?]:
InChI=1/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,12,11,14,4,8,2,13,15,10,6,17,16,7,9,5/E:(1,2)/rA:17nCCCCOCOCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14Cl2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63764 |
Area: | 482.358 |
Solvation: | -3.42132 |
Coulombic: | -28.1215 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.143 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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