2-bromo-2-phenylethaneperoxoic acid

C8H7BrO3 — CID 121326341

IUPAC2-bromo-2-phenylethaneperoxoic acid
SMILESO=C(OO)C(Br)c1ccccc1
InChIInChI=1S/C8H7BrO3/c9-7(8(10)12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeySALKKAKULGSPPM-UHFFFAOYSA-N
MW231.05 g/mol
LogP2.14
Rot. Bonds2

About 2-bromo-2-phenylethaneperoxoic acid

2-bromo-2-phenylethaneperoxoic acid (PubChem CID 121326341) has the molecular formula C8H7BrO3 and a molecular weight of 231.05 g/mol. Its IUPAC name is 2-bromo-2-phenylethaneperoxoic acid.

Molecular Properties

Compound Name2-bromo-2-phenylethaneperoxoic acid
PubChem CID121326341
Molecular FormulaC8H7BrO3
Molecular Weight231.05 g/mol
Exact Mass229.96
IUPAC Name2-bromo-2-phenylethaneperoxoic acid
SMILESO=C(OO)C(Br)c1ccccc1
InChIInChI=1S/C8H7BrO3/c9-7(8(10)12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeySALKKAKULGSPPM-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
(2S)-2-bromo-2-phenylacetate
CID 7000043
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
CID 110193125
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-bromo-1-(4-iodophenyl)-2-phenylethanone
CID 14067171
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
2-bromo-2-phenyl-N,N-di(propan-2-yl)acetamide
CID 22398871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-phenylethaneperoxoic acid?
The IUPAC name of 2-bromo-2-phenylethaneperoxoic acid (CID 121326341) is 2-bromo-2-phenylethaneperoxoic acid.
What is the SMILES notation for 2-bromo-2-phenylethaneperoxoic acid?
The canonical SMILES for 2-bromo-2-phenylethaneperoxoic acid is O=C(OO)C(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-phenylethaneperoxoic acid?
The InChIKey is SALKKAKULGSPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-7(8(10)12-11)6-4-2-1-3-5-6/h1-5,7,11H.
What are the key properties of 2-bromo-2-phenylethaneperoxoic acid?
2-bromo-2-phenylethaneperoxoic acid has a molecular weight of 231.05 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-phenylethaneperoxoic acid is sourced from PubChem (CID 121326341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).