1,2,3,4,5-pentachlorobenzene;phenol

C12H7Cl5O — CID 159935544

IUPAC1,2,3,4,5-pentachlorobenzene;phenol
SMILESClc1cc(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1
InChIInChI=1S/C6HCl5.C6H6O/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6/h1H;1-5,7H
InChIKeyOAEXPGQVOUEDAC-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.35
Rot. Bonds

About 1,2,3,4,5-pentachlorobenzene;phenol

1,2,3,4,5-pentachlorobenzene;phenol (PubChem CID 159935544) has the molecular formula C12H7Cl5O and a molecular weight of 344.45 g/mol. Its IUPAC name is 1,2,3,4,5-pentachlorobenzene;phenol.

Molecular Properties

Compound Name1,2,3,4,5-pentachlorobenzene;phenol
PubChem CID159935544
Molecular FormulaC12H7Cl5O
Molecular Weight344.45 g/mol
Exact Mass341.89
IUPAC Name1,2,3,4,5-pentachlorobenzene;phenol
SMILESClc1cc(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1
InChIInChI=1S/C6HCl5.C6H6O/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6/h1H;1-5,7H
InChIKeyOAEXPGQVOUEDAC-UHFFFAOYSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.35
H-Bond Donors ≤ 51
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

phenol;2,3,5-trichlorophenol
CID 172810083
benzene;hypochlorous acid;phenol
CID 174898371
sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol
CID 172813188
chlorobenzene;phenol
CID 19771485
azane;hypochlorous acid;phenol
CID 159093398
benzene;4-chloro-3,5-dimethylphenol;phenol
CID 174934171
aluminum phenol
CID 19023057
CID 159904044
CID 159904044
argon;phenol
CID 159678450
molybdenum;phenol
CID 154246724
phenol;phosphane
CID 159689182
phenol;tantalum
CID 19915613

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachlorobenzene;phenol?
The IUPAC name of 1,2,3,4,5-pentachlorobenzene;phenol (CID 159935544) is 1,2,3,4,5-pentachlorobenzene;phenol.
What is the SMILES notation for 1,2,3,4,5-pentachlorobenzene;phenol?
The canonical SMILES for 1,2,3,4,5-pentachlorobenzene;phenol is Clc1cc(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1.
What is the InChIKey of 1,2,3,4,5-pentachlorobenzene;phenol?
The InChIKey is OAEXPGQVOUEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5.C6H6O/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6/h1H;1-5,7H.
What are the key properties of 1,2,3,4,5-pentachlorobenzene;phenol?
1,2,3,4,5-pentachlorobenzene;phenol has a molecular weight of 344.45 g/mol, XLogP of 6.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachlorobenzene;phenol is sourced from PubChem (CID 159935544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).