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Chemical ID: 6607032
Chemical ID:
6607032
Name [?]:
(2,6-dichlorophenyl)methyl 4-ethylbenzoate
SMILES [?]:
CCc1ccc(cc1)C(=O)OCc2c(cccc2Cl)Cl
InChi [?]:
InChI=1/C16H14Cl2O2/c1-2-11-6-8-12(9-7-11)16(19)20-10-13-14(17)4-3-5-15(13)18/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,4,8,5,7,12,3,6,13,14,18,9,20,19,10,11/E:(4,5)(6,7)(8,9)(14,15)(17,18)/rA:20nCCCCCCCCCOOCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14Cl2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2125 |
Area: | 511.05 |
Solvation: | -1.56381 |
Coulombic: | -23.8808 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.187 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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