4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid

C28H16Cl8O8 — CID 25486

IUPAC4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3O2.2C7H4Cl2O2.C7H5ClO2/c8-3-1-4(9)6(7(11)12)5(10)2-3;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h1-2H,(H,11,12);2*1-3H,(H,10,11);1-4H,(H,9,10)
InChIKeyAHEKUTUWCVGJRX-UHFFFAOYSA-N
MW764.05 g/mol
LogP10.77
Rot. Bonds4

About 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid

4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid (PubChem CID 25486) has the molecular formula C28H16Cl8O8 and a molecular weight of 764.05 g/mol. Its IUPAC name is 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid.

Molecular Properties

Compound Name4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid
PubChem CID25486
Molecular FormulaC28H16Cl8O8
Molecular Weight764.05 g/mol
Exact Mass759.84
IUPAC Name4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid
SMILESO=C(O)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C7H3Cl3O2.2C7H4Cl2O2.C7H5ClO2/c8-3-1-4(9)6(7(11)12)5(10)2-3;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h1-2H,(H,11,12);2*1-3H,(H,10,11);1-4H,(H,9,10)
InChIKeyAHEKUTUWCVGJRX-UHFFFAOYSA-N
XLogP10.77
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.05
LogP ≤ 510.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid with MolForge

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Related Compounds

2,4-Dichlorobenzoic Acid
CID 5787
2,4-Dichlorobenzoyl peroxide
CID 61078
4-[4-(2,4-Dichlorobenzoyl)benzoyl]benzoic acid
CID 10069491
4-[4-(2,4-Dichlorophenyl)benzoyl]benzoic acid
CID 11726674
Benzoic acid, 2-chloro-, diphenylsilylene ester
CID 3075957
Benzoic acid, 2,4-dichloro-, diphenylsilylene ester
CID 3075958
Benzoic acid, 4-chloro-, diphenylsilylene ester
CID 3075969
Benzeneacetic acid, 2-carboxy-alpha-((2,4-dichlorophenyl)methylene)-, (E)-
CID 6447428
o-Chlorobenzoic acid p-chlorobenzoic acid
CID 69917360
Tetrakis(4-carboxyphenyl) chlorin
CID 143820889
3-[1,5-Bis(2,4-dichlorophenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 44368606
(2,4-Dichlorobenzoyl) 2,4-dichlorobenzenecarboperoxoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptaneperoxoic acid;heptaneperoxoic acid
CID 88290840

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid?
The IUPAC name of 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid (CID 25486) is 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid.
What is the SMILES notation for 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid?
The canonical SMILES for 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid is O=C(O)c1c(Cl)cc(Cl)cc1Cl.O=C(O)c1c(Cl)cccc1Cl.O=C(O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid?
The InChIKey is AHEKUTUWCVGJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2.2C7H4Cl2O2.C7H5ClO2/c8-3-1-4(9)6(7(11)12)5(10)2-3;8-4-1-2-5(7(10)11)6(9)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h1-2H,(H,11,12);2*1-3H,(H,10,11);1-4H,(H,9,10).
What are the key properties of 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid?
4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid has a molecular weight of 764.05 g/mol, XLogP of 10.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid is sourced from PubChem (CID 25486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).