1-bromo-1-phenylperoxypropan-2-one

C9H9BrO3 — CID 118355544

IUPAC1-bromo-1-phenylperoxypropan-2-one
SMILESCC(=O)C(Br)OOc1ccccc1
InChIInChI=1S/C9H9BrO3/c1-7(11)9(10)13-12-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyHPCGCQVBQHVGQX-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.31
Rot. Bonds4

About 1-bromo-1-phenylperoxypropan-2-one

1-bromo-1-phenylperoxypropan-2-one (PubChem CID 118355544) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 1-bromo-1-phenylperoxypropan-2-one.

Molecular Properties

Compound Name1-bromo-1-phenylperoxypropan-2-one
PubChem CID118355544
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name1-bromo-1-phenylperoxypropan-2-one
SMILESCC(=O)C(Br)OOc1ccccc1
InChIInChI=1S/C9H9BrO3/c1-7(11)9(10)13-12-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyHPCGCQVBQHVGQX-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Ethylbenzene peroxide
CID 15817998
Allyldioxybenzene
CID 19986970
Propan-2-ylperoxybenzene
CID 57523889
(1-Bromo-2-oxopropyl) oxybenzene
CID 20161336
Ethenylperoxybenzene
CID 22345697
Butylperoxybenzene
CID 23001873
CID 59107551
CID 59107551
1-Hydroxypropan-2-one;phenol
CID 67783305
Propylperoxybenzene
CID 87444466
Formaldehyde;prop-2-enylperoxybenzene
CID 88161837
Anisole;1-bromopropan-2-one
CID 91457052
Phenyl 2-bromopropaneperoxoate
CID 118355542

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-phenylperoxypropan-2-one?
The IUPAC name of 1-bromo-1-phenylperoxypropan-2-one (CID 118355544) is 1-bromo-1-phenylperoxypropan-2-one.
What is the SMILES notation for 1-bromo-1-phenylperoxypropan-2-one?
The canonical SMILES for 1-bromo-1-phenylperoxypropan-2-one is CC(=O)C(Br)OOc1ccccc1.
What is the InChIKey of 1-bromo-1-phenylperoxypropan-2-one?
The InChIKey is HPCGCQVBQHVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-7(11)9(10)13-12-8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 1-bromo-1-phenylperoxypropan-2-one?
1-bromo-1-phenylperoxypropan-2-one has a molecular weight of 245.07 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-phenylperoxypropan-2-one is sourced from PubChem (CID 118355544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).