ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5871793

Chemical ID:

5871793

Name [?]:

[2,6-bis(chloromethyl)-4-methyl-phenyl] acetate

SMILES [?]:

Cc1cc(c(c(c1)CCl)OC(=O)C)CCl

InChi [?]:

InChI=1/C11H12Cl2O2/c1-7-3-9(5-12)11(15-8(2)14)10(4-7)6-13/h3-4H,5-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,3,7,14,8,2,11,4,6,5,15,9,12,10/E:(3,4)(5,6)(9,10)(12,13)/rA:15nCCCCCCCCClOCOCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s4;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂Cl₂O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.51441
Area:	399.368
Solvation:	-2.46979
Coulombic:	-18.3617

Bond Count [?]

All:	15
Single:	11
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.117
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.17
LogP (Chemaxon):	3.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value