(2-acetylphenyl) 2-bromoacetate

C10H9BrO3 — CID 58158821

IUPAC(2-acetylphenyl) 2-bromoacetate
SMILESCC(=O)c1ccccc1OC(=O)CBr
InChIInChI=1S/C10H9BrO3/c1-7(12)8-4-2-3-5-9(8)14-10(13)6-11/h2-5H,6H2,1H3
InChIKeyPVUZVIGSNHSVKQ-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.19
Rot. Bonds3

About (2-acetylphenyl) 2-bromoacetate

(2-acetylphenyl) 2-bromoacetate (PubChem CID 58158821) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (2-acetylphenyl) 2-bromoacetate.

Molecular Properties

Compound Name(2-acetylphenyl) 2-bromoacetate
PubChem CID58158821
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(2-acetylphenyl) 2-bromoacetate
SMILESCC(=O)c1ccccc1OC(=O)CBr
InChIInChI=1S/C10H9BrO3/c1-7(12)8-4-2-3-5-9(8)14-10(13)6-11/h2-5H,6H2,1H3
InChIKeyPVUZVIGSNHSVKQ-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetylphenyl) methyl carbonate
CID 14493761
(2-acetylphenyl) 2-(2-methylphenoxy)acetate
CID 15211367
1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
(2-acetylphenyl) 2,2-diphenylacetate
CID 134840846
2-bromo-1-(2-propan-2-yloxyphenyl)ethanone;1-(2-hydroxyphenyl)ethanone;1-(2-propan-2-yloxyphenyl)ethanone
CID 157160076
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
3-(2-acetylphenoxy)butan-2-one
CID 82312052

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 2-bromoacetate?
The IUPAC name of (2-acetylphenyl) 2-bromoacetate (CID 58158821) is (2-acetylphenyl) 2-bromoacetate.
What is the SMILES notation for (2-acetylphenyl) 2-bromoacetate?
The canonical SMILES for (2-acetylphenyl) 2-bromoacetate is CC(=O)c1ccccc1OC(=O)CBr.
What is the InChIKey of (2-acetylphenyl) 2-bromoacetate?
The InChIKey is PVUZVIGSNHSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-7(12)8-4-2-3-5-9(8)14-10(13)6-11/h2-5H,6H2,1H3.
What are the key properties of (2-acetylphenyl) 2-bromoacetate?
(2-acetylphenyl) 2-bromoacetate has a molecular weight of 257.08 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 2-bromoacetate is sourced from PubChem (CID 58158821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).