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Chemical ID: 4719844
Chemical ID:
4719844
Name [?]:
2-(4-chloro-2-methyl-phenoxy)-2,2-difluoro-acetic acid
SMILES [?]:
Cc1cc(ccc1OC(C(=O)O)(F)F)Cl
InChi [?]:
InChI=1/C9H7ClF2O3/c1-5-4-6(10)2-3-7(5)15-9(11,12)8(13)14/h2-4H,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,6,3,2,4,7,10,9,15,13,14,11,12,8/E:(11,12)(13,14)/rA:15nCCCCCCCOCCOOFFCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s9;s9;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7ClF2O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.48794 |
Area: | 375.309 |
Solvation: | -1.89478 |
Coulombic: | -54.4621 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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