phenyl 2-bromopropaneperoxoate

C9H9BrO3 — CID 118355542

IUPACphenyl 2-bromopropaneperoxoate
SMILESCC(Br)C(=O)OOc1ccccc1
InChIInChI=1S/C9H9BrO3/c1-7(10)9(11)13-12-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFWHJTMDDUPFQFB-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.31
Rot. Bonds3

About phenyl 2-bromopropaneperoxoate

phenyl 2-bromopropaneperoxoate (PubChem CID 118355542) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is phenyl 2-bromopropaneperoxoate.

Molecular Properties

Compound Namephenyl 2-bromopropaneperoxoate
PubChem CID118355542
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namephenyl 2-bromopropaneperoxoate
SMILESCC(Br)C(=O)OOc1ccccc1
InChIInChI=1S/C9H9BrO3/c1-7(10)9(11)13-12-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFWHJTMDDUPFQFB-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 2-bromopropanoate
CID 248076
Phenoxy(triacetoxy)silane
CID 14250211
Phenoxy isobutyrate
CID 18522838
Phenyl ethaneperoxoate
CID 19855488
Phenoxy acrylate
CID 21888930
Phenoxy methacrylate
CID 21888935
Phenoxy hexanoate
CID 22416738
Phenoxy propionate
CID 22558327
(3-Fluorophenyl) butaneperoxoate
CID 54316937
Phenyl 3,3,3-trifluoropropaneperoxoate
CID 87261804
(3-Fluorophenyl) ethaneperoxoate
CID 87551073
(4-Fluorophenyl) ethaneperoxoate
CID 87564929

Frequently Asked Questions

What is the IUPAC name of phenyl 2-bromopropaneperoxoate?
The IUPAC name of phenyl 2-bromopropaneperoxoate (CID 118355542) is phenyl 2-bromopropaneperoxoate.
What is the SMILES notation for phenyl 2-bromopropaneperoxoate?
The canonical SMILES for phenyl 2-bromopropaneperoxoate is CC(Br)C(=O)OOc1ccccc1.
What is the InChIKey of phenyl 2-bromopropaneperoxoate?
The InChIKey is FWHJTMDDUPFQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-7(10)9(11)13-12-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of phenyl 2-bromopropaneperoxoate?
phenyl 2-bromopropaneperoxoate has a molecular weight of 245.07 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-bromopropaneperoxoate is sourced from PubChem (CID 118355542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).