1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene

C12H3Cl7O — CID 14935807

IUPAC1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene
SMILESClc1cc(Oc2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl7O/c13-4-1-2-5(14)12(9(4)17)20-7-3-6(15)8(16)11(19)10(7)18/h1-3H
InChIKeyDQYYZAABYZAOOC-UHFFFAOYSA-N
MW411.33 g/mol
LogP8.05
Rot. Bonds2

About 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene

1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene (PubChem CID 14935807) has the molecular formula C12H3Cl7O and a molecular weight of 411.33 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene
PubChem CID14935807
Molecular FormulaC12H3Cl7O
Molecular Weight411.33 g/mol
Exact Mass407.80
IUPAC Name1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene
SMILESClc1cc(Oc2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl7O/c13-4-1-2-5(14)12(9(4)17)20-7-3-6(15)8(16)11(19)10(7)18/h1-3H
InChIKeyDQYYZAABYZAOOC-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrachloro-5-phenoxybenzene
CID 23274708
1,2,3,5-tetrachloro-4-(2,5-dichlorophenoxy)benzene
CID 72941890
1,2,3,4-tetrachloro-5-methoxybenzene
CID 13649
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenoxy)benzene
CID 14178031
1,2,4,5-tetrachloro-3-(4,5-dichloro-2-methoxyphenoxy)benzene
CID 71372234
benzene;ruthenium;1,2,3,4-tetrachlorobenzene
CID 173000636
3-[3-(3-amino-2,4,6-trichlorophenoxy)-2,4-dichlorophenoxy]-2,4,6-trichloroaniline
CID 139791103
(2,3-dichloro-6-chlorooxyphenyl) hypochlorite
CID 19063274
3-[3-(3-amino-2,5,6-trichlorophenoxy)-4-chlorophenoxy]-2,4,5-trichloroaniline
CID 139791104
1,2-dichloro-3-(2,6-dichlorophenoxy)benzene
CID 72941859
1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
1,2,3-trichloro-4-(3-chlorophenoxy)benzene
CID 23274712

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene?
The IUPAC name of 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene (CID 14935807) is 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene.
What is the SMILES notation for 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene?
The canonical SMILES for 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene is Clc1cc(Oc2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene?
The InChIKey is DQYYZAABYZAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl7O/c13-4-1-2-5(14)12(9(4)17)20-7-3-6(15)8(16)11(19)10(7)18/h1-3H.
What are the key properties of 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene?
1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene has a molecular weight of 411.33 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenoxy)benzene is sourced from PubChem (CID 14935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).