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Chemical ID: 7470305

Chemical ID:

7470305

Name [?]:

(2-formylphenyl) 2-(2,4-dibromo-6-methyl-phenoxy)acetate

SMILES [?]:

Cc1cc(cc(c1OCC(=O)Oc2ccccc2C=O)Br)Br

InChi [?]:

InChI=1/C16H12Br2O4/c1-10-6-12(17)7-13(18)16(10)21-9-15(20)22-14-5-3-2-4-11(14)8-19/h2-8H,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,3,5,19,9,2,18,4,6,13,10,7,22,21,20,11,8,12/rA:22nCCCCCCCOCCOOCCCCCCCOBrBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂Br₂O₄
All Atoms:	34
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.43665
Area:	529.916
Solvation:	-3.81124
Coulombic:	-35.5549

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	428.072
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.46
LogP (Chemaxon):	4.78

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