1-chloro-4-(2-hydroperoxyethyl)benzene

C8H9ClO2 — CID 86171555

IUPAC1-chloro-4-(2-hydroperoxyethyl)benzene
SMILESOOCCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClO2/c9-8-3-1-7(2-4-8)5-6-11-10/h1-4,10H,5-6H2
InChIKeyOJSKMTNDMCQZNU-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.37
Rot. Bonds3

About 1-chloro-4-(2-hydroperoxyethyl)benzene

1-chloro-4-(2-hydroperoxyethyl)benzene (PubChem CID 86171555) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 1-chloro-4-(2-hydroperoxyethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-hydroperoxyethyl)benzene
PubChem CID86171555
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name1-chloro-4-(2-hydroperoxyethyl)benzene
SMILESOOCCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClO2/c9-8-3-1-7(2-4-8)5-6-11-10/h1-4,10H,5-6H2
InChIKeyOJSKMTNDMCQZNU-UHFFFAOYSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-hydroperoxyethyl)benzene?
The IUPAC name of 1-chloro-4-(2-hydroperoxyethyl)benzene (CID 86171555) is 1-chloro-4-(2-hydroperoxyethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-hydroperoxyethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-hydroperoxyethyl)benzene is OOCCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-hydroperoxyethyl)benzene?
The InChIKey is OJSKMTNDMCQZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-8-3-1-7(2-4-8)5-6-11-10/h1-4,10H,5-6H2.
What are the key properties of 1-chloro-4-(2-hydroperoxyethyl)benzene?
1-chloro-4-(2-hydroperoxyethyl)benzene has a molecular weight of 172.61 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-hydroperoxyethyl)benzene is sourced from PubChem (CID 86171555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).