Pcb 105

C12H5Cl5 — CID 36188

IUPAC1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene
SMILESC1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H
InChIKeyWIDHRBRBACOVOY-UHFFFAOYSA-N
MW326.40 g/mol
LogP6.60
Rot. Bonds1

About Pcb 105

Pcb 105 (PubChem CID 36188) has the molecular formula C12H5Cl5 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene.

Molecular Properties

Compound NamePcb 105
PubChem CID36188
Molecular FormulaC12H5Cl5
Molecular Weight326.40 g/mol
Exact Mass325.88
IUPAC Name1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene
SMILESC1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl
InChIInChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H
InChIKeyWIDHRBRBACOVOY-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity259

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2',4,4',5,5'-Hexachlorobiphenyl
CID 37034
2,2',3,3',4-Pentachlorobiphenyl
CID 40470
Pcb 77
CID 36187
3,3',5-Trichlorobiphenyl
CID 38037
O,P'-Ddt
CID 13089
3,3',5,5'-Tetrachlorobiphenyl
CID 36400
Pcb 126
CID 63090
Pcb 128
CID 38018
2,2',3,4'-Tetrachlorobiphenyl
CID 63103
2,3',4,4',5-Pentachlorobiphenyl
CID 35823
2,3,3',4,4',5-Hexachlorobiphenyl
CID 38019
Pcb 187
CID 40475

Frequently Asked Questions

What is the IUPAC name of Pcb 105?
The IUPAC name of Pcb 105 (CID 36188) is 1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene.
What is the SMILES notation for Pcb 105?
The canonical SMILES for Pcb 105 is C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl.
What is the InChIKey of Pcb 105?
The InChIKey is WIDHRBRBACOVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H.
What are the key properties of Pcb 105?
Pcb 105 has a molecular weight of 326.40 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Pcb 105 is sourced from PubChem (CID 36188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).