(2,5-dichlorophenyl) ethaneperoxoate

C8H6Cl2O3 — CID 87566974

IUPAC(2,5-dichlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H6Cl2O3/c1-5(11)12-13-8-4-6(9)2-3-7(8)10/h2-4H,1H3
InChIKeyFAXSFDYZHFHUND-UHFFFAOYSA-N
MW221.04 g/mol
LogP2.85
Rot. Bonds2

About (2,5-dichlorophenyl) ethaneperoxoate

(2,5-dichlorophenyl) ethaneperoxoate (PubChem CID 87566974) has the molecular formula C8H6Cl2O3 and a molecular weight of 221.04 g/mol. Its IUPAC name is (2,5-dichlorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) ethaneperoxoate
PubChem CID87566974
Molecular FormulaC8H6Cl2O3
Molecular Weight221.04 g/mol
Exact Mass219.97
IUPAC Name(2,5-dichlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H6Cl2O3/c1-5(11)12-13-8-4-6(9)2-3-7(8)10/h2-4H,1H3
InChIKeyFAXSFDYZHFHUND-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl) ethaneperoxoate
CID 87265241
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
CID 87699864
methyl N-(2,5-dichlorophenoxy)carbamate
CID 14391361
2-(2,5-dichlorophenoxy)propanoyl chloride
CID 23469841
(2R)-2-(2,5-dichlorophenoxy)propanoyl chloride
CID 51663788
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
(2,4-difluorophenyl) ethaneperoxoate
CID 87886342
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(2,5-dichlorophenyl) 2-ethylbutanoate
CID 91695920
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) ethaneperoxoate?
The IUPAC name of (2,5-dichlorophenyl) ethaneperoxoate (CID 87566974) is (2,5-dichlorophenyl) ethaneperoxoate.
What is the SMILES notation for (2,5-dichlorophenyl) ethaneperoxoate?
The canonical SMILES for (2,5-dichlorophenyl) ethaneperoxoate is CC(=O)OOc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) ethaneperoxoate?
The InChIKey is FAXSFDYZHFHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3/c1-5(11)12-13-8-4-6(9)2-3-7(8)10/h2-4H,1H3.
What are the key properties of (2,5-dichlorophenyl) ethaneperoxoate?
(2,5-dichlorophenyl) ethaneperoxoate has a molecular weight of 221.04 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) ethaneperoxoate is sourced from PubChem (CID 87566974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).