[3-(2-bromoacetyl)phenyl] acetate

C10H9BrO3 — CID 23289276

IUPAC[3-(2-bromoacetyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)CBr)c1
InChIInChI=1S/C10H9BrO3/c1-7(12)14-9-4-2-3-8(5-9)10(13)6-11/h2-5H,6H2,1H3
InChIKeyYLJZSPJKMBFLRA-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.19
Rot. Bonds3

About [3-(2-bromoacetyl)phenyl] acetate

[3-(2-bromoacetyl)phenyl] acetate (PubChem CID 23289276) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is [3-(2-bromoacetyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2-bromoacetyl)phenyl] acetate
PubChem CID23289276
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name[3-(2-bromoacetyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)CBr)c1
InChIInChI=1S/C10H9BrO3/c1-7(12)14-9-4-2-3-8(5-9)10(13)6-11/h2-5H,6H2,1H3
InChIKeyYLJZSPJKMBFLRA-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

[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
methyl 3-acetyloxybenzoate
CID 577969
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
methyl 2-[3-(2-bromoacetyl)phenyl]acetate
CID 19356183
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
hydrazinyl 3-acetyloxybenzoate
CID 70292592

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoacetyl)phenyl] acetate?
The IUPAC name of [3-(2-bromoacetyl)phenyl] acetate (CID 23289276) is [3-(2-bromoacetyl)phenyl] acetate.
What is the SMILES notation for [3-(2-bromoacetyl)phenyl] acetate?
The canonical SMILES for [3-(2-bromoacetyl)phenyl] acetate is CC(=O)Oc1cccc(C(=O)CBr)c1.
What is the InChIKey of [3-(2-bromoacetyl)phenyl] acetate?
The InChIKey is YLJZSPJKMBFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-7(12)14-9-4-2-3-8(5-9)10(13)6-11/h2-5H,6H2,1H3.
What are the key properties of [3-(2-bromoacetyl)phenyl] acetate?
[3-(2-bromoacetyl)phenyl] acetate 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 [3-(2-bromoacetyl)phenyl] acetate is sourced from PubChem (CID 23289276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).