3-phenylperoxypropanoyl bromide

C9H9BrO3 — CID 118355545

IUPAC3-phenylperoxypropanoyl bromide
SMILESO=C(Br)CCOOc1ccccc1
InChIInChI=1S/C9H9BrO3/c10-9(11)6-7-12-13-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCEEGQKJZXUXSCJ-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.31
Rot. Bonds5

About 3-phenylperoxypropanoyl bromide

3-phenylperoxypropanoyl bromide (PubChem CID 118355545) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 3-phenylperoxypropanoyl bromide.

Molecular Properties

Compound Name3-phenylperoxypropanoyl bromide
PubChem CID118355545
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name3-phenylperoxypropanoyl bromide
SMILESO=C(Br)CCOOc1ccccc1
InChIInChI=1S/C9H9BrO3/c10-9(11)6-7-12-13-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCEEGQKJZXUXSCJ-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethylbenzene peroxide
CID 15817998
Allyldioxybenzene
CID 19986970
Phenoxy propionate
CID 22558327
Propan-2-ylperoxybenzene
CID 57523889
Allyltetraoxybenzol
CID 129889164
CID 134831452
CID 134831452
2-Methylprop-2-enylperoxybenzene
CID 18359752
Ethenylperoxybenzene
CID 22345697
Butylperoxybenzene
CID 23001873
CID 57080447
CID 57080447
CID 59107551
CID 59107551
CID 69190385
CID 69190385

Frequently Asked Questions

What is the IUPAC name of 3-phenylperoxypropanoyl bromide?
The IUPAC name of 3-phenylperoxypropanoyl bromide (CID 118355545) is 3-phenylperoxypropanoyl bromide.
What is the SMILES notation for 3-phenylperoxypropanoyl bromide?
The canonical SMILES for 3-phenylperoxypropanoyl bromide is O=C(Br)CCOOc1ccccc1.
What is the InChIKey of 3-phenylperoxypropanoyl bromide?
The InChIKey is CEEGQKJZXUXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-9(11)6-7-12-13-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-phenylperoxypropanoyl bromide?
3-phenylperoxypropanoyl bromide has a molecular weight of 245.07 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylperoxypropanoyl bromide is sourced from PubChem (CID 118355545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).