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Chemical ID: 6427109

Chemical ID:

6427109

Name [?]:

diethyl 3,6-dichlorobenzene-1,2-dicarboxylate

SMILES [?]:

CCOC(=O)c1c(ccc(c1C(=O)OCC)Cl)Cl

InChi [?]:

InChI=1/C12H12Cl2O4/c1-3-17-11(15)9-7(13)5-6-8(14)10(9)12(16)18-4-2/h5-6H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,15,8,9,7,10,6,11,4,12,18,17,5,13,3,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:18nCCOCOCCCCCCCOOCCClCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s12;s14;s15;s10;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂Cl₂O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.00093
Area:	466.661
Solvation:	-2.66559
Coulombic:	-38.5518

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.127
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.98
LogP (Chemaxon):	2.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value