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Chemical ID: 5249522

Chemical ID:

5249522

Name [?]:

2,3-bis(4-chlorophenyl)-1,4-dioxane

SMILES [?]:

c1cc(ccc1C2C(OCCO2)c3ccc(cc3)Cl)Cl

InChi [?]:

InChI=1/C16H14Cl2O2/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12/h1-8,15-16H,9-10H2

InChi Info:

AuxInfo=1/0/N:1,5,14,18,2,4,15,17,11,10,6,13,3,16,7,8,20,19,12,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20cCCCCCCCCOCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s8;s13;d14;s15;d16;d13s17;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄Cl₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	9.06766
Area:	474.472
Solvation:	-2.79415
Coulombic:	-21.8884

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	309.187
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.49
LogP (Chemaxon):	4.4

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