(2-chlorophenyl) ethaneperoxoate

C8H7ClO3 — CID 23043492

IUPAC(2-chlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Cl
InChIInChI=1S/C8H7ClO3/c1-6(10)11-12-8-5-3-2-4-7(8)9/h2-5H,1H3
InChIKeyFBZWYFBNIGSUPS-UHFFFAOYSA-N
MW186.59 g/mol
LogP2.20
Rot. Bonds2

About (2-chlorophenyl) ethaneperoxoate

(2-chlorophenyl) ethaneperoxoate (PubChem CID 23043492) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is (2-chlorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(2-chlorophenyl) ethaneperoxoate
PubChem CID23043492
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name(2-chlorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Cl
InChIInChI=1S/C8H7ClO3/c1-6(10)11-12-8-5-3-2-4-7(8)9/h2-5H,1H3
InChIKeyFBZWYFBNIGSUPS-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 52.20
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
[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
CID 87699864
(2,5-dichlorophenyl) ethaneperoxoate
CID 87566974
(2-chloro-3-ethylphenyl) ethaneperoxoate
CID 142665934
3-(2-chlorophenoxy)propyl acetate
CID 59706608
bis(2-chlorophenyl) 2-methylbut-2-enedioate
CID 54358019
CID 53446480
CID 53446480
(2-chlorophenoxy) dihydrogen phosphate
CID 175260184
1-chloro-2-methoxybenzene
CID 13011
(2-chlorophenyl) (2S)-2-(methylamino)propanoate
CID 175000753
(2,4-difluorophenyl) ethaneperoxoate
CID 87886342
(2-chlorophenyl) 3-aminopropanoate
CID 82112337

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) ethaneperoxoate?
The IUPAC name of (2-chlorophenyl) ethaneperoxoate (CID 23043492) is (2-chlorophenyl) ethaneperoxoate.
What is the SMILES notation for (2-chlorophenyl) ethaneperoxoate?
The canonical SMILES for (2-chlorophenyl) ethaneperoxoate is CC(=O)OOc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) ethaneperoxoate?
The InChIKey is FBZWYFBNIGSUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-6(10)11-12-8-5-3-2-4-7(8)9/h2-5H,1H3.
What are the key properties of (2-chlorophenyl) ethaneperoxoate?
(2-chlorophenyl) ethaneperoxoate has a molecular weight of 186.59 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) ethaneperoxoate is sourced from PubChem (CID 23043492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).