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Chemical ID: 6913579

Chemical ID:

6913579

Name [?]:

methyl 5-[(3,4-dichlorophenoxy)methyl]furan-2-carboxylate

SMILES [?]:

COC(=O)c1ccc(o1)COc2ccc(c(c2)Cl)Cl

InChi [?]:

InChI=1/C13H10Cl2O4/c1-17-13(16)12-5-3-9(19-12)7-18-8-2-4-10(14)11(15)6-8/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,7,14,6,17,10,12,8,15,16,5,3,19,18,4,2,11,9/rA:19nCOCOCCCCOCOCCCCCCClCl/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀Cl₂O₄
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.327
Area:	494.512
Solvation:	-4.0358
Coulombic:	-36.5821

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.121
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.54
LogP (Chemaxon):	2.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value